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  • Articles  (132)
  • crystal structure  (124)
  • hydrogen bonding  (12)
  • 2010-2014  (79)
  • 2000-2004  (53)
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  • 1950-1954
  • Geosciences  (132)
  • 1
    Electronic Resource
    Electronic Resource
    Synthesis and structure of tetrakis(2,6-dichlorophenoxide) bis(THF) uranium(IV) (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 7-10 
    Details
    ISSN: 1572-8854
    Keywords: crystal structure ; uranium (IV) ; dichlorophenoxide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The reaction of UCl4 with KO-2,6-Cl2C6H3 in tetrahydrofuran results in the preparation of the title compound. The six-coordinate complex possesses pseudo-octahedral geometry about uranium, with U-O(phenoxide) bond lengths in the range 2.161(11) to 2.178(10) Å and U-O(THF) bond lengths of 2.467(10) and 2.475(11) Å. This complex crystallizes in the monoclinic space group P21/n (a = 11.169(2), b = 11.588(2), c = 35.119(5) Å, β = 92.11(1)°, V = 4542.2(13) Å3, and Z = 4).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1009594612946
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  • 2
    Electronic Resource
    Electronic Resource
    Synthesis and crystal structure of hexakis(N-methylimidazole) iron(II) pyridine-2-sulfonate (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 23-26 
    Details
    ISSN: 1572-8854
    Keywords: iron ; crystal structure ; synthesis ; N-methylimidazole
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The compound [Fe(C4H6N2)6][C5H4NSO3]2 crystallized in the monoclinic space group, P21/n with unit cell parameters: a = 13.676(3), b = 8.345(2), c = 18.663(4) Å, β = 106.40(3)° and Z = 2. The title compound consists of a [Fe(C4H6N2)6]+2 hexacoordinated iron(II) cation and two C5H4NSO− 3 anions. In the cation the iron atom is coordinated to six N-methylimidazole imine nitrogen atoms in a distorted octahedral arrangement. The N1,N5,N1i,N5i atoms are coplanar and the iron lies in this plane.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1009537830693
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  • 3
    Electronic Resource
    Electronic Resource
    Crystal structure and spectroscopy of a most unusual Cu(II) coordination compound containing an infinite chain of lattice ligand interwoven with stacked sheets of neutral bis(2-aminopyrimidine-bridged) copper ions: X-ray structure of [Cu(ampym)2(H2O)2(CF3SO3)2](ampym)2(ampym)2 (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 11-16 
    Details
    ISSN: 1572-8854
    Keywords: aminopyrimidine ; copper ; stacking ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Reaction of Cu(II) triflate with an excess of 2-aminopyrimidine (ampym) in ethanol followed by slow crystallization results in a most unusual crystal lattice, which can be considered as consisting of two interpenetrating sublattices. The compound analyzes as [Cu(ampym)2(H2O)2(CF3SO3)2(ampym)4]. Crystal data: Triclinic, P $$\overline 1$$ , a = 7.6179(5), b = 11.4311(14), c = 11.8373(13) Å, α = 84.098(9), β = 79.998(7), γ = 84.253(8)°, Vol = 1010.151(8) Å, Z = 1, Dcalc = 1.592 g/cm3. One part of the lattice consists of the unprecendented linear chain of neutral ampym molecules; the chain is built up by Watson–Crick type bis-hydrogen bonds between imine N atoms and N-H groups of the NH2. This ampym chain is apparently stabilized by the other part in the crystal lattice, which can best be described by starting from the centrosymmetric trans-CuII(ampym)2(H2O)2 ion (Cu-N = 2.01 Å; Cu-O = 1.94 Å). This Cu ion is coordinated by two monodentate ampym ligands, two water molecules and two semi-coordinating triflate oxygen atoms. The Cu chromophore is held in position by hydrogen bonding towards a triflate ion (two times for symmetry reasons), and (again two times) a free ampym ligand. The triflate ion bridges a water hydrogen to a next-neighboring free ampym ligand. The noncoordinating ampym molecule has four bonding sites, of which two are used in H-bonding with the coordinated ligand, one with the triflate and the last one with the water hydrogen atom. The noncoordination ampym molecules in this sublattice finally form aromatic stacks with coordinated ampym and with itself in pairs (ring-ring distance 3.77-3.80 Å).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1009533729785
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  • 4
    Electronic Resource
    Electronic Resource
    Crystal structure of [Cu2(II)(dmpa)2(p-Cl-C6H5COO)2] (Hdmpa = N,N-dimethyl-3-amino-1-propanol) (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 35-38 
    Details
    ISSN: 1572-8854
    Keywords: copper(II) ; aminoalcoholato ; hydrogen bonding ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The copper complex, [Cu2(II)(dmpa)2(p-Cl-C6H5COO)2], has been prepared and its structure determined using X-ray crystallography. The dimer is a di-μ2-alkoxo complex which is a five-coordinate copper dimer with unsupported alkoxo bridges. The complex crystallizes in the triclinic space group P-1 with a = 11.384(2), b = 14.636(5), c = 9.609(2) Å, α = 100.07(2), β = 104.33(3), γ = 72.79(2)°, V = 1471.8(7) Å3, and Z = 2. The structure is comprised of discrete binuclear clusters in which the metal atoms are bridged by two alkoxo oxygens of the dmpa− ligands. The Cu-O and Cu-N distances are in good agreement with those found for other copper(II) aminoalcoholato complexes. The Cu···Cu distance is 2.9765(6) Å. In the crystal, every two dimeric coordination molecules are combined together by the recognition through intermolecular hydrogen-bonding interactions between the apical water molecule and the non-coordinated O atom from the p-chlorobenzoato ligand, forminga tetramer.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1009542031602
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  • 5
    Electronic Resource
    Electronic Resource
    Synthesis and crystal structure of manganese(III) hydroxyl-containing Schiff base complexes: [Mn(III)(Hvanpa)2]N3 (H2vanpa = 1−(3-hydroxysalicylaldeneamino)-3-hydroxypropane) (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 39-42 
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    ISSN: 1572-8854
    Keywords: manganese(III) ; Schiff base ; hydrogen bonding ; crystal structure ; Jahn-Teller distortion
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The manganese complex, [Mn(III)(Hvanpa)2]N3 has been prepared and the crystal structure determined using x-ray crystallography. The mononuclear complex has a six-coordinate octahedral geometry. The complex crystallizes in the monoclinic space group P21/c with a = 9.867(1), b = 13.316(2), c = 9.0110(1) Å, β = 107.870(1)°, V = 1126.8(2) Å3, and Z = 2. The Mn-O and Mn-N distances in the equatorial plane are in good agreement with those found for other manganese(III) Schiff base complexes. In the axial direction, the Mn-O distances of 2.274(2) Å is about 0.3 Å longer than those in the equatorial plane due to a Jahn-Teller distortion at the d4 manganese(III) center. In the crystal, each azido ion is linked through hydrogen bonding with two hydrogen atoms from the coordinate hydroxyl groups at the apical site.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1009594015672
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  • 6
    Electronic Resource
    Electronic Resource
    Preparation, characterization and crystal structure of an intermolecular compound based on H3PMo12O40·nH2O and diethylamine (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 43-48 
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    ISSN: 1572-8854
    Keywords: molybodophosphoric acid ; crystal structure ; diethylamine
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract An intermolecular compound, H3PMo12O40·5(CH3CH2)2NH·H2O, between the heteropolymolybdate α-H3PMo12O40 and the organic substrate diethylamine, has been synthesized and characterized. Light yellow crystals of the title compound were crystallized from a mixed solvent of water and acetonitrile with formula H3PMo12O40·5(CH3CH2)2NH·H2O. Spectroscopic data support the presence of a sizable electronic interaction between the organic substrate and the inorganic anion in the solid state. The single crystal x-ray structure analysis of the title compound revealed that it crystallized in the triclinic system, space group P $$\overline 1$$ with a = 12.0786(13), b = 12.102(5), c = 21.416(3) Å, α = 94.87(2), β = 94.755(9), γ = 113.81(2)°, V = 2830.3(13) Å3, and Z = 2.
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    URL: http://dx.doi.org/10.1023/A:1009546132511
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  • 7
    Electronic Resource
    Electronic Resource
    Synthesis and crystal structure of K3Sb4BO13 (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 53-53 
    Details
    ISSN: 1572-8854
    Keywords: boroantimonate ; borate ; antimonate ; crystal structure ; 49
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract K3Sb4BO13, Mr = 823.11 g.mol−1, crystallizes in the triclinic system, space group P $$\overline 1$$ , Z = 2. The lattice parameters are a = 7.133(1) Å, b = 7.232(1) Å, c = 13.259(2) Å, α = 82.00 (1)°, β = 99.77(1)° and γ = 117.08(1)°, V = 598.7(2) Å3, Dx = 4.566 Mg m−3. The final R index and weighted Rw index are 0.0251 and 0.0623, respectively. The three-dimensional network of the title compound is constituted by layers (Sb3O9)n, similar to that of hexagonal bronze of Magneli. These layers are linked together, in the c direction, alternatively by edge-sharing pairs of SbO6 octahedra and BO3 triangles. This framework has interconnected tunnels, running approximately along the a and b directions, in which the K+ ions are located.
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    URL: http://dx.doi.org/10.1023/A:1009598116581
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  • 8
    Electronic Resource
    Electronic Resource
    Crystal structure of a (25R)-2α,3α-epoxy-5α-spirostan-6, 23-dione hemi-ethyl acetate solvate (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 693-697 
    Details
    ISSN: 1572-8854
    Keywords: brassinosteroids ; steroids ; natural products ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The compound (25R)-2α,3α-epoxy-5α-spirostan-6,23-dione, crystallizes as a hemi-ethyl acetate solvate, having two host molecules of similar conformation per molecule of ethyl acetate, in the asymmetric unit. The O atom of the epoxy group is α-oriented. The presence of the epoxy group disturbs the chair conformation in the ring A of the steroidal nucleus. Ring A has a C5α,C10β half-chair conformation. The six-membered rings B, C, and F have chair conformation as expected. The D ring adopts a C14α-envelope conformation and the E ring is midway between a C22α,O3β half-chair and a C22α-envelope conformations. The A/B, B/C, and C/D ring junctions are trans. Crystal data: C27H38O5·1/2C4H8O2, Monoclinic, space group P21, a = 7.7363(18) b = 28.769(12) c = 12.038(6) Å, β = 90.88(5), V = 2679.0(10) Å3, Z = 4. The packing of the molecules is assumed to be dictated by van der Waals interactions and by intermolecular C—H ··· O hydrogen bonds.
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    URL: http://dx.doi.org/10.1023/A:1012277425969
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  • 9
    Electronic Resource
    Electronic Resource
    X-ray crystal structure of trans-bis(monoethanolamine) bis(saccharinato)nickel(II) (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 767-771 
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    ISSN: 1572-8854
    Keywords: saccharin ; monoethanolamine ; nickel(II) complex ; hydrogen bonding ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of trans-bis(monoethanolamine)bis(saccharinato)nickel(II), [Ni(C7H4NO3S)2(C2H7NO)2], has been determined from X-ray diffraction data. The metal complex is monoclinic, with a = 11.0555(5), b = 8.9103(4), c = 11.3890(5) Å, β = 105.0230(10)°, Z = 2, and space group P21/c . The structure consists of individual molecules. Two monoethanolamine molecules and two saccharinate anions coordinate the nickel atom forming a distorted octahedron. The monoethanolamine molecules act as a bidentate ligand and form five-membered trans chelate rings, which constitute the plane of the coordination octahedron, while two saccharinate ions behave as a monodentate ligand occupying the axial positions. Intermolecular hydrogen bonds link the molecules to form a three-dimensional infinite structure.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1013292406687
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  • 10
    Electronic Resource
    Electronic Resource
    Crystal structure of 2,2,3-trimethyl-3-(2′,4′,5′-tricyanophenyl) cyclopentyl-1-acetic acid, methyl ester, C20H21N3O2 (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 589-592 
    Details
    ISSN: 1572-8854
    Keywords: Phenylcyclopentaneacetate derivative ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound crystallizes in space group P21/n, with a = 14.600(2), b = 7.091(2), c = 18.211(5) Å, and β = 103.67(2)°. Owing to the centric space group, both C(1) and C(3) chiral centers are either R or S. The acetate group is equatorial, the H(1) and the methyl group at C(3) are axial and reciprocally trans.
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    URL: http://dx.doi.org/10.1023/A:1011358327087
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  • 11
    Electronic Resource
    Electronic Resource
    The crystal and molecular structure of spiro[1-(S)-Br-3-(S)-H-4-(R)-l-(1′ R,2′ S,5′R)-menthyloxy-5-oxo-6-oxa-bicyclo[3.1.0]hexane-2,3′-(R)-(4′-(R)-diphenylmethoxy-5′-l-(1′ R,2′ S,5′ R)-menthyloxy-butyrolactone)] (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 737-741 
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    ISSN: 1572-8854
    Keywords: crystal structure ; asymmetric synthesis ; spiro-cyclopropane derivatives
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystal structure of C41H53O7Br has been determined by single-crystal X-ray diffraction. The compound crystalline in the orthorhombic space group P212121, with a = 11.264(2), b = 12.058(2), c = 29.337(6) Å, Z = 4. The bond angles of cyclopropane moiety in the molecule are approximate to 60° and agree with theoretic values of the internal angles in a cyclopropane, and two chiral menthyloxy groups are located above and under the whole chiral molecule, respectively. The configuration of the pentacyclic lactone is shown as envelope form.
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    URL: http://dx.doi.org/10.1023/A:1012254312765
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  • 12
    Electronic Resource
    Electronic Resource
    A 1:1.5 complex of 5,7-dioxo-1,4,8,11-tetraazacyclotetradecane and 2,6-dihydoxyanthraquinone (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 199-202 
    Details
    ISSN: 1572-8854
    Keywords: 5,7-Dioxo-1,4,8,11-tetraazacyclotetradecane ; 2,6-dihydoxyanthraquinone ; hydrogen bonding ; supramolecular network
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A complex of 5,7-dioxo-1,4,8,11-tetraazacyclotetradecane (dioxocyclam) and 2,6-dihydoxyanthraquinone (anthraflavic acid) has been obtained. The complex (crystals grown from water-ethanol solution) has a stoichiometry dioxocyclam-anthraflavic acid 1:1:5. C31H32N4O8, chemical formula weight 588.61, triclinic, P − 1, a = 10.542(3) Å, b = 11.936(2) Å, c = 12.206(2) Å, α = 104.00(1)°, β = 92.68(2)°, γ = 103.64(2)°, V = 1439.4 (5) Å3, Z = 2, Dx = 1.358 g cm−3. Only one of the two amine N-atoms of the macrocycle is protonated due to very weak acidic properties of 2,6-dihydoxyanthraquinone. Due to the rather poor quality of the crystals and structure refinement, reliable determination of H-bonds is complicated. Nevertheless, several types of H-bonding responsible for the formation of a developed supramolecular network can be suggested: between the protonated amino groups and macrocycle's C=O moieties; between non-protonated amino groups and macrocycle's C=O moieties; between protonated and non-protonated amino groups; between the amide NH and C=O groups of anthraflavic acid; and between protonated and deprotonated hydroxy groups of the acid. Two types of anthraflavic components can be distinguished in the lattice: those having a parallel orientation with respect to the macrocyclic fragments and forming hydrogen bonds with the latter, and those lying in an approximately perpendicular plane and not involved in H-bonding with the macrocycles.
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    URL: http://dx.doi.org/10.1023/A:1009539316291
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  • 13
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure studies of tris(2-hydroxy-3-t-butyl-5-methylbenzene)-methane trihydrate and N-benzyl-N-phenyl benzamide (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 255-258 
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    ISSN: 1572-8854
    Keywords: THBMBM ; BPB ; crystal structure ; helical packing ; columnar packing ; mesophase transition
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structures of the title compounds, tris(2-hydroxy-3-t-butyl-5-methylbenzene)-methane)C34H46O3.3H2O, 3) and N-benzyl-N-phenylbenzamide (C20H17NO, 6), have been investigated by X-ray crystallography. Compound 3 crystallizes in the trigonal space group $$P\bar 3 $$ with cell parameters a = 14.090(5) Å, b = 14.090(5)Å, c = 10.485(5)Å, Z = 2. Compound 6 crystallizes in the monoclinic space group C2/c with cell parameters a = 24.533(4)Å, b = 9.176(4)Å, c = 16.711(5)Å, β = 125.88(2)°, Z = 8. Compound 3 has both intra-and intermolecular hydrogen bonds. It also exhibits a helical columnar arrangement of the molecules and goes into mesophase before melting into an isotropic liquid.
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    URL: http://dx.doi.org/10.1023/A:1009595123416
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  • 14
    Electronic Resource
    Electronic Resource
    Synthesis and crystal structure of 4-(p-methoxyphenyl)-3, 5-bis(4-pyridyl)-1,2,4-triazole (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 429-432 
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    ISSN: 1572-8854
    Keywords: Triazole ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The 4-(p-methoxyphenyl)-3,5-bis(4-pyridyl)-1,2,4-triazole has been synthesized and its crystal structure has been determined by X-ray diffraction methods. It crystallizes in the monoclinic space group P21/n, with a = 12.5832(6) Å, b = 7.0512(5) Å, c = 18.4669(12) Å, β = 96.826(1)°, and Dcalc = 1.345 g cm−1 for Z = 4. In the structure, two pyridyl rings, phenyl ring, and triazole ring do not share a common plane. The most favored orientation of the pyridyl rings in the crystal is that their planes are inclined toward opposite directions with respect to the triazole ring.
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    URL: http://dx.doi.org/10.1023/A:1009542208264
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  • 15
    Electronic Resource
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    Crystal structure and spectroscopy of the low-spin iron(II) compound: tris(bipyrimidine)iron(II) bis(triflate), [Fe(bipym)33](CF3SO3)2 (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 441-444 
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    ISSN: 1572-8854
    Keywords: 2,2′-Bipyrimidine ; low-spin ; iron ; crystal structure ; infrared
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The compound [Fe(bipym)33](CF3SO3)2 (in which bipym = 2,2′-bipyrimidine) crystallizes in the space group P21/c, with a = 13.7641(11), b = 18.7557(19), c = 12.3627(11) Å, β = 103.085(8)° and Z = 4. The low-spin Fe(II) atom is octahedrally surrounded by six nitrogen atoms of three bipyrimidine groups with Fe—N distances that vary from 1.968(4) to 1.975(4) å. In the far-infrared region the Fe—N vibrations are observed at 359 and 372 cm-1.
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    URL: http://dx.doi.org/10.1023/A:1011339214337
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  • 16
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    Crystal structure of a novel bis(guanidiniums) compound incorporated by sulfate anion (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 483-487 
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    ISSN: 1572-8854
    Keywords: Bis(guanidiniums) ; sulfate anion ; hydrogen bond ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystal structure of a novel bis(guanidiniums) compound 1 by sulfate anion and water, C11H20N6OċSO4ċH2O, was measured by X-ray crystallographic analysis with an “imaging plate” method. It possesses space group P21/c, with a = 7.6433(15), b = 19.447(4), c = 12.115(2) Å, β = 107.81(3)°, and φcalc = 1.420 mg/m3 for Z = 4. Crystal data indicate that the architecture network is formed through hydrogen bonds, electrostatic interactions, and arene–arene stacking interaction among the bis(guanidiniums) compound, the sulfate anion and water molecule.
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    URL: http://dx.doi.org/10.1023/A:1011359702042
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  • 17
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    Redetermination of the structure of bis[chloro-2-(2-hydroxy-4,5-dimethylphenylazo)-5,5-dimethyl-4,5,6,7-tetrahydrobenzothiazol-7-on] copper(II) complex (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 505-507 
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    ISSN: 1572-8854
    Keywords: Bis[chloro-2-(2-hydroxy-4,5-dimethylphenylazo)-5,5-dimethyl-4,5,6,7-tetrahydrobenzothiazol-7-on]copper(II) ; thiazolylazo dye ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of C17H18ClCuN3O2S (M = 854.78, monoclinic, P21/c, a = 8.316(2), b = 18.461(4), c = 11.774(2) Å, β = 99.64(3)°, V = 1782.0(7) Å3, Z = 4) is formed by dimeric molecules [C17H18ClCuN3O2S]2 with two monomeric units linked together by two chlorine atoms. The Cu atom is coordinated by two chlorine atoms, an oxygen atom, the azo nitrogen atom attached to the benzene ring, and the nitrogen atom of the thiazole ring, in the form of a distorted tetragonal pyramid.
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    URL: http://dx.doi.org/10.1023/A:1011377120727
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  • 18
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    Synthesis and crystal structure of the perchlorate salt of diprotonated N,N′-bis(1-methylimidazole-2-methyl)1,5-diazacyclooctane (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 531-534 
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    ISSN: 1572-8854
    Keywords: 1,5-Diazacyclooctane (DACO) ; crystal structure ; boat/chair configuration
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The diprotonated perchlorate salt of a new 1,5-diazacyclooctane (DACO) mesocycle functionalized by two imidazole pendants, N,N′-bis(1-methylimidazole-2-methyl)-1,5-diazacyclo-octane (C16H28N6Cl2O8), has been synthesized and the structure determined by X-ray diffraction analysis. The title compound crystallizes in the monoclinic system, space group P21/c with a = 11.964(2), b = 13.251(3), c = 14.741(3) Å, β = 106.00(3)°, Mr = 503.34, V = 2246(1) Å3, Z = 4. The crystal structure of the title compound reveals that the DACO ring is also folded up into the “chair/boat” configuration, which is consistent with the configuration in most of the transition metal complexes of DACO and its derivatives. The two imidazole pendants of the compound are in cis position with a dihedral angle of 16.0(4)°.
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  • 19
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    Structural and spectroscopic characterization of tris (o-phenanthroline)iron(II) disaccharinate monosaccharin hexahydrate (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 539-544 
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    ISSN: 1572-8854
    Keywords: Iron(II) ; o-phenanthroline ; saccharinate ; crystal structure ; spectroscopic properties ; thermal behavior
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of the title compound, for short [Fe(o-phen)3](sac)2·(Hsac)·6H2O, has been determined by X-ray diffraction methods. It crystallizes in the monoclinic space group P21/n with a = 16.3190(1), b = 19.2890(1), c = 17.4490(2) Å, β = 92.586(1)°, V = 5486.95(8) Å3 and, Z = 4. The investigated compound constitutes the first example of a species in which uncoordinated saccharin and saccharinate anions are present in the structure. The crystallographic results reveal the subtle differences between the structure of the neutral molecule and its anion. The complex was also characterized by means of infrared, electronic, and 57Fe-Mössbauer spectroscopy. Its magnetic susceptibility was determined at room temperature and its thermal behavior investigated by means of thermogravimetric and differential thermal analytical techniques.
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  • 20
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    Synthesis and X-ray structure of [(H3O)(C14H20O5)2][Me2NH2]2 [PMo12O40] · 2C14H20O5 (C14H20O5 = benzo-15-crown-5; Me2NH = dimethylamine) (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 577-581 
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    ISSN: 1572-8854
    Keywords: Oxonium ions ; crystal structure ; molybdophosphate ; crown ether
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract [(H3O)(C14H20O5)2][Me2NH2]2 [PMo12O40] · 2C14H20O5 1 was synthesized from benzo-15-crown-5 and H3PMo12O40·24H2O in N,N′-dimethylformamide for the first time. 1 crystallizes in the monoclinic space group C2/c with a = 18.583(4), b = 25.510(5), c = 19.904(4) Å, β = 94.66(3)° D c = 2.124 mg/m3 for Z = 4. Refinement based on 7358 observed reflections led to a R1(wR2) = 0.0378(0.0761). The complex cation, [(H3O)(C14H20O5)2]+, exhibits a sandwich structure by hydrogen-bonding in the mean distance of 2.955 Å. The anion, PMo12O40 3−, is a α-Keggin structure.
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  • 21
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    Synthesis, spectroscopy, and X-ray structure of the polymer catena-[bis(azido-N)-copper(II)-μ-bis(2-benzimidazolyl)butane] (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 69-72 
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    ISSN: 1572-8854
    Keywords: azido ; crystal structure ; copper(II) ; infrared ; polymeric
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound, catena-[bis(azido-N)-copper(II)-μ(bis(2-benzimidazolyl)butane), [Cu(C18H18N4)(N3)2]n, was obtained from the reaction of the ligand bis(2-benzimidazolyl)butane and Cu(N3)2. The x-ray crystal structure is reported. The compound crystallizes in the monoclinic space group P21/c with a = 8.2524(10), b = 12.765(5), c = 9.1125(15) Å, β = 106.423(12)°, Z = 2. The Cu(II) ions are square-planar coordinated with trans-oriented end-on binding azido ligands. The structure is a polynuclear chain with the benzimidazole bridging at each end. In addition a N(ligand)-H···N(azido) H-bridge [N(ligand)···N(azido) = 2.994(7) Å] is present, resulting in a pseudo 2-dimensional lattice. The characteristic azido infrared vibrations are found at 2060 and 2077 cm−1 (νas(N3)) and 1284 and 1297 cm−1 (ν(N3)).
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  • 22
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    The role of hydrogen bonding in pseudo-macrocyclic ring formation in 2,6-dimethyl-1,3,5,7-cyclooctatetraene 1,3,5,7-tetracarboxylic acid monohydrate (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 621-626 
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    ISSN: 1572-8854
    Keywords: Carboxylic acids ; cyclooctatetraene ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract 2,6-Dimethyl-1,3,5,7-cyclooctatetraene-1,3,5,7-tetracarboxylic acid 3, C14H14O9, was prepared by thermolysis of the corresponding semibullvalene and characterized by spectroscopic and single-crystal X-ray diffraction studies. The monohydrate of 3 crystallizes in the tetrahedral space group P-4n2, a = 11.0924(3) Å, c = 12.6799(5) Å, V = 1560.15(9) Å3, Z = 4. The cyclooctatetraene ring adopts a tub-shaped conformation with a crystallograpically imposed twofold rotational symmetry, and is composed of localized C=C double bonds in the 1,3,5, and 7 positions with an average interatomic distance of 1.327 (5) Å and C–C single bonds with an average interatomic distance of 1.489(5) Å. The average C=C–C angle in the ring is 122.6(3)°. Each symmetry generated eight-membered ring contains four carboxyl groups, two of which are coplanar with the methyl groups across the C=C ring atoms. However, across the C–C bonds the carboxyl groups and the methyl groups show a torsion angle of 64.3(4)°. The presence of a water molecule in the crystal lattice generates a three-dimensional network of close hydrogen bondings between water and the carboxyl groups of multiple rings. This creates a network of orthogonal 10-membered rings between the 8-membered rings. Two given cyclooctatetraene rings are intermolecularly hydrogen bonded not only directly through their carboxyl groups but also via a bridging water molecule. This effect is rare in polycarboxylic acids and their monohydrates which bond only with water or among themselves.
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  • 23
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    Synthesis and crystal structure of [Tb4(H2O)2](C2O4)2(C5H6O4)4 (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 633-639 
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    ISSN: 1572-8854
    Keywords: Lanthanide ; oxalate ; glutarate ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A terbium complex associating two ligands, oxalate and glutarate, was prepared under hydrothermal conditions at 200°C by treating an aqueous suspension of terbium oxalate decahydrate with glutaric acid and guanidinium carbonate. Its structure was solved by X-ray diffraction on a single crystal. It crystallizes in the monoclinic space group P21 with lattice constants, a = 9.514(1) Å, b = 9.0681(8) Å, c = 19.702(2) Å, and β = 97.90(1)°. The terbium atoms and the oxalate ligands build dense chains which are connected by one side of the carboxylic group of some glutarate ligands, thus forming a sheet at the c level ≅ 0 and 1/2. These sheets are bridged by glutarate groups. The terbium atoms are ninefold coordinate with nine oxygen atoms of the ligands or with one water molecule and eight oxygen atoms of the ligands. Each polyhedron of the terbium atoms share one edge and one face of oxygen atoms with the two neighboring ones. The oxalate ligands are bischelating and bismonodentate. The coordination scheme of glutarate differs: either they are bismonodentate from one side and chelating and monodentate from the other side or they are chelating and monodentate from both sides.
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  • 24
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    Terbium and holmium trans-2,3-dimethylacrylic acid complexes with 1,10-phenanthroline (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 777-782 
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    ISSN: 1572-8854
    Keywords: terbium complex ; holmium complex ; crystal structure ; trans-2,3-dimethylacrylic acid
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Novel dinuclear complexes, [REL3(phen)]2 (where RE = Tb, Ho; HL = trans-2,3-dimethylacrylic acid; phen = 1,10-phenantheoline), were synthesized and determined by elemental analysis, infrared absorption spectra (IR), thermogravimetric analysis (TGA), and X-ray diffraction. The Tb complex crystallizes in space group P21/n with the cell dimensions a = 12.939(2) Å, b = 13.018(2) Å, c = 15.400(3) Å and β = 94.72(1)°. The Ho complex crystallizes in P (9) with a = 12.406(3) Å, b = 13.280(3) Å, c = 9.823(2) Å, α = 110.80(2)°, β = 103.42(2)°, γ = 63.67(1)°. The Tb atom is nine coordinate and the separation of Tb...Tb* is 3.97 Å. The Ho atom is eight coordinate and the separation of Ho...Ho* is 4.01 Å.
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  • 25
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    Molecular assembly in an inclusion crystal of tris(2-benzimidazylmethyl)amine with 4-nitrobenzoic acid (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 783-788 
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    ISSN: 1572-8854
    Keywords: molecular complex ; 4-nitrobenzoic acid ; tris(2-benzimidazylmethyl) amine ; hydrogen bonding ; molecular assembly
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A 1:2 inclusion compound of tris(2-benzimidazylmethyl)amine with 4-nitrobenzoic acid [(C24H21N7) · (C7H5NO2)2] has been prepared and the molecular assembly in solid state has been determined by X-ray crystal structural analysis. The crystal structure (C 2/c, a = 25.488(5), b = 13.304(3), c = 21.479(4) Å, β = 93.35 (3)°, Z = 8, R = 0.065) consists of discrete dimeric inclusion compounds joined together by N(5)...N(6) intermolecular hydrogen bonds between pairs of centrosymmetrically related benzimidazole rings of the hosts. There are two types of guest molecules in the crystal, one is incorporated within the cavity of the host via three intramolecular N—H···O hydrogen bonds while the other is situated outside the cavity and connected with the host through one O—H···N hydrogen bond. The π–π stacking interactions between guests and benzimidazole rings result in one-dimensional columns. The aromatic face–face interactions between neighbouring columns facilitate the assembly of those columns into two-dimensional layers.
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  • 26
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    Synthesis and crystal structure of 1-(1′,3′-dimethyl-5′-chloropyrazol-4′-carbonyl′-3-(2′-chlorophenyl)-5-amino-4-cyanopyrazole (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 789-792 
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    ISSN: 1572-8854
    Keywords: crystal structure ; pyrazolide
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound 1-(1′,3′-dimethyl-5′-chloropyrazol-4′-carbonyl)-3-(2′-chlorophenyl)-5-amino-4-cyanopyrazole (C16H12Cl2N6O) has been synthesized and characterized by X-ray diffraction: Triclinic, space group P1, with a = 8.6712(8) Å, b = 9.5091(10) Å, c = 11.2170(11) Å α = 71.531(2)°, β = 84.683(2)°, γ = 74.099(2)° Z = 2; V = 843.7(14) Å3. C(10), O(1), C(11), and N(2) atoms are coplanar with the average deviation of 0.0071 Å, which form 11.03° and 43.93° dihedral angles with pyrazole planes (I) and (II), respectively.
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  • 27
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    Structure, thermal behavior, and IR investigation of bis(3-amino-1,2,4-triazolium)monohydrogen monophosphate (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 805-809 
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    ISSN: 1572-8854
    Keywords: organic phosphate ; crystal structure ; DTA/TG/DSC ; IR spectra
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Chemical preparation, calorimetric studies, crystal structure, and IR spectrometric investigation of (C2H5N4)2HPO4, denoted ATZP, are described. The compound crystallizes in the monoclinic system with C2/c space group. Its unit cell dimensions are a = 13.589(2) Å b = 11.105(2) Å c = 15.734(3) Å β = 104.68(2)°, V = 2296.8(7) Å3, and Z = 8. The structure of the title compound consists of a three dimensional network of H-bonds connecting all its components. The IR spectrum of ATZP is reported and discussed on the basis of group theoretical analysis.
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  • 28
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    Crystal structure of [WI2(CO)2{P(OiPr)3}(η2-EtC2Et)] (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 181-184 
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    ISSN: 1572-8854
    Keywords: tungsten(II) ; diiodo ; dicarbonyl ; triisopropylphosphite ; 3-hexyne ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract [WI2(CO)2{P(OiPr)3}(η2-EtC2Et)] crystallizes in the monoclinic space group P21/n, with a = 11.101(12), b = 16.272(18), c = 14.892(17) Å, β = 93.27(1), Z = 4. The geometry can be considered to be pseudo-octahedral, with the 3-hexyne ligand occupying one site, with two iodo-groups, and the P(OiPr)3 ligand completing the equational plane of ligands, with two trans-carbonyl groups occupying the axial sites.
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  • 29
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    Synthesis, crystal structure and molecular modeling (AM1) of two 5-arylidene derivatives of Meldrum's acid (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 189-194 
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    ISSN: 1572-8854
    Keywords: crystal structure ; AM1 ; x-ray diffraction ; Meldrum's acid
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The synthesis and structural characterization of two 5-Arylidene derivatives of Meldrum's acid (2,2-dimethyl-1,3-dioxane-4,6-dione) are described: 5-(4-Nitrobenciliden)-2,2-dimethyl-1,3-dioxane-4,6-dione (3a), and 5-(4-Methoxybenciliden)-2,2-dimethyl-1,3-dioxane-4,6-dione (3b). The structure of 3a was refined to R1 = 0.0421 for 2148 reflections (with I 〉 2σ (I)). Crystal data for 3a: C13H11NO6, orthorhombic, space group Pbca, a = 16.008(3), b = 6.137(1), c = 25.281(5) Å, V = 2483.6(8) Å3, Z = 8. The structure of 3b was refined to R1 = 0.0496 for 4681 reflections (with I 〉 2σ(I)). Crystal data for 3b: C14H14O5, triclinic, space group P1, a = 9.131(2), b = 9.922(2), c = 14.490(3)Å, α = 85.076(6), β = 84.80(3), γ = 89.37(2)°,V = 1302.4(5) Å3, Z = 4. The results of crystallographic and molecular modeling (AM1) were compared. The molecules in the crystal are held together, in both compounds, by van der Waals forces and C—H···O hydrogen bond interactions.
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  • 30
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    Separation of rosin acids by molecular recognition: crystal structure of the complex of neoabietic acid with 2-amino-6-methyl-pyridine (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 195-198 
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    ISSN: 1572-8854
    Keywords: neoabietic acid ; amino(methyl)pyridine ; crystal structure ; molecular recognition ; H-bonding ; rosin acid
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Neoabietic acid has been separated from gum rosin mixture by the aid of molecular recognition using 2-amino-6-methyl-pyridine as recognition reagent. The complex of neoabietic acid with 2-amino-6-methy-pyridine crystallizes from ether solution in the monoclinic, space group P21 with cell parameters of a = 7.370(1), b = 8.692(1), c = 18.365(2) Å, β = 92.53(1)°,V = 1175.3(2) Å3 and Z = 2. X-ray structure analysis shows that an extensive H-bonding network exists between neoabietic acid and amino(methyl)pyridine, which is considered as one of the factors resulting in successfully separating the neoabietic acid from the gum rosin mixture.
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    Crystal structure of a novel tertiary phosphine coordination complex: dichlorobis(tribenzylphosphine)nickel(II) (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 173-176 
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    ISSN: 1572-8854
    Keywords: phosphine ; nickel(II) complexes ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The title compound dichlorobis(tribenzylphosphine)nickel(II), Ni[P(CH2C6H5)3]2Cl2, belongs to a type of tertiary phosphine coordination complex, M(PR3)2X2. There are two molecules in the unit cell which do not appear to interact chemically. Both molecules have a trans-square planar configuration with each nickel atom on a center of symmetry. Three benzyl groups are bonded to each phosphorus atom as rotors in a propeller, and the threefold axis is along the P—Ni bond, which has a mean length of 2.23(1) Å. Crystal data: C42H42Cl2NiP2, Triclinic, space group $$P\bar 1 $$ , a = 10.4892(15) b = 10.5249(12) c = 19.453(2) Å, α = 83.872(8), β = 76.839(9), γ = 62.241(8)°, V = 1850.5(4) Å3, Z = 2. There is an intramolecular hydrogen bond between the C3 and C11 atoms.
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    A dinuclear cyanide-bridged complex, [(DMF)4(H2O)3LuCo(CN)6]·H2O (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 671-675 
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    ISSN: 1572-8854
    Keywords: Synthesis ; crystal structure ; lutetium(III) ; cobalt(III) hexacyanide ; cyanide bridging
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of the bimetallic cyanide bridged complex [(DMF)4(H2O)3LuCo(CN)6]·H2O (1) was obtained by single-crystal X-ray diffraction. The central lutetium(III) ion is eight coordinate arranged in a square antiprism while the cobalt(III) ion is six coordinate, oriented octahedrally. Molecules in the crystal lattice are held together by a network of hydrogen bonding. Crystallization of 1 occurs in the centrosymmetric monoclinic space group P21/c (No. 14) with a = 13.875(2), b = 8.8352(9), c = 24.633(2) Å β = 96.392(8)° and Z = 4.
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    Identification of a new family of diphosphate compounds, AI2BII3(P2O7)2: Structures of Ag2Co3(P2O7)2, Ag2Mn3(P2O7)2, and Na2Cd3(P2O7)2 (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 705-716 
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    ISSN: 1572-8854
    Keywords: mixed metal diphosphates ; AI 2BII 3(P2O7)2 ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Syntheses and single-crystal X-ray structural results are reported for three new mixed diphosphates of the family AI 2BII 3(P2O7)2; Ag2Co3(P2O7)2 (I), Ag2Mn3(P2O7)2 (II), and Na2Cd3(P2O7)2 (III). All crystallize in the triclinic system, space group P1 bar: (I) a = 5.351(4), b = 6.375(4), c = 16.532(4) Å, α = 80.83(6) β = 81.45(4), γ = 72.87(5)°, V = 528.9(6) Å3, Z = 2, D calc = 4.649 mg/m3, R/Rw = 0.0428/0.0548 for 3949 obs. reflns; (II) a = 5.432(7), b = 6.619(6), c = 16.51(3) Å, α = 80.78(8) β = 82.43(9), γ = 72.82(7)°, V = 557.7(13) Å3, Z = 2, D calc = 4.338 mg/m3, R/Rw = 0.0679/0.1303 for 2100 obs. reflns and (III) a = 5.67(3), b = 7.08(4), c = 7.90(4) Å, α = 77.0(2), β = 82.5(2), γ = 67.8(2)°, V = 286(3) Å3, Z = 2, D calc = 4.249 mg/m3, R/Rw = 0.0307/0.0342 for 1945 obs. reflns. (I) and (II) are isostructural but (III) is of a different type. All three structures are characterized by layers of P2O7 groups alternating with layers of mixed metal atoms. Differences are seen in the conglomerate bonding patterns of B atoms and in the irregular geometry of Ag in (I) and (II) compared to the octahedral bonding seen for Na in (III). The differences in structure may be understood in terms of the ratios of the ionic radii of A and B atoms.
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    Crystal structure of diethoxynitrobenzene-p-tert-butylcalix [4]arene⋅2(CH3)2C=O: Evidence of intra- and intermolecular CH/π interactions forced by crystal packing (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 717-720 
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    ISSN: 1572-8854
    Keywords: calix[4]arene ; CH/π interaction ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Diethoxynitrobenzene-p-tert-butylcalix[4]arene⋅2(CH3)2C=O crystallized in the monoclinic system, space group P21/c, with cell dimensions a = 16.1437(2) Å, b = 21.0292(2) Å, c = 18.9685(3) Å and β = 110.308(1)°. The asymmetric unit consists of a diethoxynitrobenzene-p-tert-butylcalix[4]arene molecule and two solvated acetone molecules. Besides the usual CH/π interaction between p-tert-butylcalix[4]arene π cavity and a solvated acetone, this structure shows the intra- and intermolecular CH/π interactions among a nitrobenzene ring, ethylene bridge of the ethoxynitrobenzene side chain and a solvated acetone molecule.
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    Crystal structure of a 26-membered hexaaza macrocycle bearing hydroxyethyl pendants containing p-xylyl spacers (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 743-747 
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    ISSN: 1572-8854
    Keywords: macrocycle ; hydroxyethyl pendant ; crystal structure ; hydrogen bonds
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The new macrocyclic compound bearing hydroxyethyl pendant arms containing p-xylyl spacers, 3,6,9,16,19,22-hexaaza-6,19-bis(2-hydroxyethyl)-tricyclo[22,2,2,211,14] triaconta-1,11,13,24,27,29-hexaene, crystallizes in the monoclinic space group P21/c with a = 8.700(2) Å, b = 18.301(4) Å, c = 11.766(2) Å, β = 108.57(2)°. The two hydroxyethyl pendants are at the opposite sides of the macrocyclic plane. Benzene rings in macrocycle are parallel and exist the π-π weak interaction with distance of 4.28 Å. The crystal packing of the macrocycle is stabilized by the hydrogen bonds.
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    Crystal structure, thermal analysis, and IR spectrometric investigation of bis(tert-butylammonium) sulfate (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 799-804 
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    ISSN: 1572-8854
    Keywords: organic sulfate ; crystal structure ; DTA/TG/DSC ; IR spectra
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Chemical preparation, X-ray single crystal, thermal analysis, and IR spectrometric investigation of (C4H12N)2SO4, denoted tBAS, are described. The compound crystallizes in the monoclinic system with C2/c space group. Its unit cell dimensions are a = 11.1585(5) Å, b = 6.2148(4) Å, c = 20.070(1) Å, β = 102.004(4)°, V = 1361.4(1) Å3, and Z = 4. The crystal structure of tBAS can be described as a typical thick layered organization built by all the components of the structure and centered by planes z = 1/4 and 3/4. Connection in these layers are established by N—H···O hydrogen bonds. Thermal analysis shows a reversible weak phase transition.
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    Crystal structure and spectroscopy of bis-[bis(2-benzimidazolyl)propane]copper(II) bis(triflate)monohydrate, a copper complex with a geometry intermediate between tetrahedral and square planar (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 793-797 
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    ISSN: 1572-8854
    Keywords: copper ; bis(benzimidazoles) ; crystal structure ; infrared
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of a mononuclear copper(II) compound with the ligand bis(2-benzimidazolyl)propane (abbreviated as tbz) is reported. The compound [Cu(tbz)2](CF3SO3)2(H2O) crystallizes in the triclinic space group P $$\bar 1$$ , with a = 12.363(6), b = 13.218(9), c = 15.365(8) Å, α = 82.74(5), β = 68.04(4), γ = 65.30(5), and Z = 2. The Cu(II) atom has a geometry intermediate between tetrahedral and square planar, consisting of four nitrogen atoms of two tbz ligands. The Cu—N—Cu angles are about 135°, while the dihedral angle between them amounts to 62° (0° for square planar and 90° for a tetrahedron). Ligand field bands are observed at 10.2 × 103, 13.8 × 103, and 20.3 × 103 cm−1, while the most characteristic infrared vibrations of the triflate anion are observed at 1273, 1260, 1238, 1221, 1171, and 1157 cm−1.
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    Crystal structure and thermal analysis of 1,5-diammonium-2-methyl pentane sulfate monohydrate (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 95-98 
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    ISSN: 1572-8854
    Keywords: organic sulfate ; crystal structure ; DTA/TG/DSC
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Chemical preparation, x-ray single crystal, and thermal analysis of C6H18N2SO4·H2O (denoted DMPS) are described. The compound crystallizes in the triclinic system with P $$\overline 1$$ space group. Its unit cell dimensions are a = 5.826(1) Å, b = 10.014(1) Å, c = 11.221(1) Å, α = 66.716(1)°, β = 84.395(1)°, γ = 83.759(1)°, V = 596.7(1) Å3, and Z = 2. The DMPS structure is built up from inorganic chains parallel to the a axis and linked via O(W)-H···O hydrogen bonds. These chains are interconnected by organic groups. Thermal analysis reveals the presence of one water molecule in the structure and shows a reversible weak phase transition.
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    Molecular structure and 1H, 13C NMR assignments of 1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 115-118 
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    ISSN: 1572-8854
    Keywords: 1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene (titmb); crystal structure; hydrogen bonding; 2D NMR ; crystal structure ; hydrogen bonding ; 2D NMR
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The molecule 1,3,5-tris(imidazol-1-ylmethyl)-2,4,6-trimethylbenzene (titmb) crystallizes as a monohydrate in the monoclinic space group C2/c with a = 20.888(4), b = 13.220(2), c = 14.385(2) Å, β = 90.36(1)°. Two of three imidazole groups are on one side of the central benzene ring, and the other one is on the opposite side. The crystal packing of titmb is stabilized by O-H--N hydrogen bonding between the water molecule and nitrogen atoms of the imidazole group. The complete 1H and 13C NMR assignments for titmb were carried out by 2D NMR spectral measurements.
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    Crystal structure of 2,6-dimethylpyridinium hydrogen phthalate (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 119-122 
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    ISSN: 1572-8854
    Keywords: phthalic acid ; 2, 6-dimethylpyridine ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A new crystal of 2,6-dimethylpyridinium hydrogen phthalate (DPMHP) has been prepared and characterized by x-ray crystallography. DPMHP crystallizes in the monoclinic space group C2/c with a = 26.105(3), b = 8.2250(10), c = 13.8750(10) Å, β = 116.02(1)°, V = 2677.2(5) Å3, and Z = 8. The 2,6-dimethylpyridinium (DPM) is held with the hydrogen phthalate ion (HPI) by intermolecular hydrogen bond of N-H-O. A noncentered hydrogen atom is involved in the short intramolecular hydrogen of O-O [2.398(2) Å] between the neighboring carboxylic groups. The phenyl ring of the HPI appears to be deformed in comparison with the original. The entity of HPI in itself and DMPMHP as a whole are arranged in a rumple pattern. The geometrical arrangement in the crystal structure is characterized by the formation of laminar ribbons of DPMHP.
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    The crystal structures of two reaction products of α-halopyruvamide with nitrogen and sulfur nucleophiles (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 109-113 
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    ISSN: 1572-8854
    Keywords: α-halopyruvamide derivatives ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Two compounds have been prepared during the investigation of the reactivity of α-halopyruvamides. The reaction products: 3-(4-chlorophenyl)imidazo[1,2-a]pyridine-2-carboxamide (1) and 7-carbamoyl-5-phenyl-2,3-dihydro[1,3]thiazolo[4,3-b][1,3]thiazol-4-ium chloride (2) were structurally characterized by x-ray crystallography. Compound 1 crystallizes in the orthorhombic space group Pca21 with a = 28.813(2), b = 9.369(1), and c = 9.361(1) Å. The structure contains two crystallographically different molecules. Compound 2 crystallizes in the monoclinic space group P21/c with the following cell parameters: a = 8.5895(8), b = 22.499(2), c = 7.4133(6) Å, and β = 110.204(1)°.
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  • 42
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    Synthesis and molecular structure of N-[3-(p-bromophenyl)-1,2,4-oxadiazol-5-yl]methylphthalimide. III. (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 131-134 
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    ISSN: 1572-8854
    Keywords: 1,2,4-Oxadiazole ; crystal structure ; phthalimide derivative ; AM1 method ; STO-3G basis set
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The synthesis, spectroscopic studies and crystal structure of the title compound is described. The crystallographic studies showed that the p-bromophenyl group is very nearly coplanar with the 1,2,4-oxadiazole ring. The nearly planar phthalimide group makes an angle of about 98° with the bromophenyloxadiazole plane. Semi-empirical (AM1) and ab initio (STO-3G, 6-31G) molecular orbital calculations have been carried out for this compound and a comparison of bond angles, bond lengths and torsion angles has been made with the experimental values, which are remarkably close to each other. This compound crystallizes in the monoclinic space group P21/c with a = 13.6299(2),b = 13.9836(2), c = 8.4817(2) Å, β = 101.9070(10)°, V = 1581.79(5) Å3, and Z = 4.
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    Crystal and molecular structure of augustamine (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 135-138 
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    ISSN: 1572-8854
    Keywords: alkaloid ; tazettine type ; amaryllidaceae ; crystal structure ; molecular mechanics
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of augustamine (1), C17H19NO4 an amaryllidaceae alkaloid of the tazettine group has been determined by direct methods from single crystal x-ray diffractometer data and refined by full-matrix least squares. The alkaloid (1) crystallizes in the space group P212121, with cell parameters: a = 7.833(8) b = 11.08(2) å, c = 16.69(6) Å, Z = 4, Dc = 1.381 g/cm−3, R = 7.6% for 1115 observed reflections. The molecule, having a hexacyclic ring system, is very rigid with the ring B in a chair conformation. Molecular mechanics calculations have been made using MM3(2000) force field.
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    Crystal structure of γ-2-trans-2,6-diphenylthian-1,1-dioxide-4-one oxime, C17H17NO3S (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 143-145 
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    ISSN: 1572-8854
    Keywords: thian ; oxime ; hydrogen bonding ; x-ray crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The X-ray crystal structure of γ-2-trans-2,6-diphenylthian-1,1-dioxide-4-one oxime is determined [C17H17NO3S, space group P21 n, a = 8.177(1) b = 9.574(1)c = 19.730(5) Å, β = 97.35(5)°]. The oxime group does not form an oxime dimer, but is involved in an O-H···O=S hydrogen bond.
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    Synthesis, crystal structure of a one-dimensional cobalt—azide complex through hydrogen bond (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 159-162 
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    ISSN: 1572-8854
    Keywords: crystal structure ; cobalt (II) complex ; one-dimensional chain ; hydrogen bond
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A one-dimensional chain complex, {[Co(bpm)2(N3)2][Co(bpm)2(H2O)2]} (ClO4)2, (bpm being bis(pyrazol-l-yl)methane), has been synthesized and characterized by X-ray diffraction: triclinic, space group P - 1 with a = 8.805(2) Å, b = 8.902(2) Å, c = 13.621(3) Å, α = 84.27(3)°, β = 84.63(3)°, γ = 80.05(3)°, V = 1043.2(4) Å3, Z = 1. Two cobalt atoms have ideal octahedral environments with different coordination atoms. One cobalt atom is six-coordinated with nitrogen atoms from two bpm ligands and two azide ligands, while the other cobalt atom is coordinated by four nitrogen atoms from bpm and two oxygen atoms from water molecules. The complex forms one-dimensional chain through hydrogen bonds.
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    Crystal and molecular structures of (20R)-20-aminopregn-5-en-3β-ol and (20S)-20-aminopregn-5-en-3β-ol hydrochloride (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 291-299 
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    ISSN: 1572-8854
    Keywords: Amino steroids ; X-ray analysis ; absolute configuration ; epimers ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Two epimers of 20-aminopregn-5-en-3β-ol differing in configuration at C(20) have been synthesized and their structures have been determined by single crystal X-ray diffraction methods. The (20R)-epimer (1) crystallized in the orthorhombic system, space group P212121, with a = 9.0432(5) Å, b = 13.3446(7) Å, c = 15.1086(8) Å, and Z = 4. The (20S)-epimer hydrochloride hydrate (2 hydrate) crystallized in the monoclinic system, space group C2, with a = 31.0501(3) Å, b = 11.8221(1) Å, c = 11.9703(2) Å, β = 98.5140(10)°, and Z = 8. The absolute configurations at the C(20) chiral centers for the title compounds were unequivocally established for the first time. The asymmetric unit cell of 2 hydrate contained two steroid molecules, A and B, two hydrochloride molecules, and two molecules of water. The crystal packing for both diastereomers was strongly influenced by the presence of intermolecular hydrogen bonding. The molecules of 1 were linked in a head-to-tail fashion via hydrogen bonds between the hydroxyl group of the ring A and the amino group of the side chain of the ring D. The two molecules A and B of 2 hydrate were held together in head-to-head and head-to-tail fashions by a three-dimensional network of hydrogen bonds involving chlorine ions, disordered water molecules, and hydroxyl–amino groups interactions.
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    Syntheses, characterization, and structural analyses of several f-block isothiocyanatonitrato complexes (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 301-309 
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    ISSN: 1572-8854
    Keywords: Synthesis ; crystal structure ; dioxouranium(VI) ; lanthanide(III) ; thiocyanate ; nitrate
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Reactions of tetra-n-butylammonium thiocyanate with lanthanide and uranyl nitrates yield complexes of the general type [(Bu)4N]x[M(NCS)y(NO3)z]. Samples of [(Bu)4N]2 [UO2(NCS)3( NO3)] (1), [(Bu)4N]3[Yb(NCS)4(NO3)2] (2), and [(Bu)4N]3[Nd(NCS)4(NO3)2rsqb; (3) were prepared from alcohol solutions. Crystallization of 1 occurs in the centrosymmetric monoclinic space group C2/c (No. 15) with a = 17.949(4) Å, b = 16.587(3) Å, c = 16.763(3) Å; β = 99.77(3)°; and Z = 4. The seven-coordinate uranium(VI) ion exhibits a pentagonal bipyramid coordination environment. Crystallization of 2 occurs in the centrosymmetric orthorhombic space group Pnnn (No. 48) with a = 12.530(2) Å, b = 12.9440(10) Å, c = 21.203(2) Å; Z = 2. The eight-coordinate ytterbium(III) ion expresses a dodecahedral coordination environment. Crystallization of 3 occurs in the noncentrosymmetric monoclinic space group Cc (No. 9) with a = 16.556(2) Å, b = 18.130(2) Å, c = 23.984(4) Å; Z = 4. The 10-coordinate neodymium(III) ion exhibits a dodecahedral coordination environment. Characterization includes physical property determinations, conoscopic studies, IR spectroscopic identifications, and UV spectral data. Details of the syntheses along with selected bond distances and angles are presented and discussed.
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    A dimeric pervanadyl (VO2+) complex with a tridentate Schiff base ligand (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 329-333 
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    ISSN: 1572-8854
    Keywords: Pervanadyl complex ; Schiff base ; di(μ-oxo)-bridged dimer ; crystal structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A di(μ-oxo)-bridged dinuclear complex, [VO2(pamh)]2 was isolated by reacting bis(acetylacetonato)vanadium(IV) and the Schiff base, N-(anisoyl)-N′-(picolinylidene)-hydrazine (Hpamh) in acetonitrile. The complex crystallizes in the space group $$P\bar 1 $$ ;1; (#2) on crystallographic inversion center. Crystal data: a = 8.2202(12) Å, b = 9.8389(19) Å, c = 10.1907(17) Å, α = 68.245(15)°, β = 74.47(2)°, γ = 66.710(19)°, V = 696.0(2) Å3, and Z = 1. The physical properties of the complex and the structural parameters are consistent with the +5 oxidation state of the metal ions. The monomeric VO2(pamh) unit is square-pyramidal. The planar mononegative ligand (pamh−) coordinates the metal ion via the pyridine-N, the imine-N, and the amide-O atoms. One of the oxo groups completes the NNOO basal plane and also participates in the Vndash;Ondash ;V bridge formation. The other oxo group satisfies the fifth apical coordination site. The molecular structure of the dimeric complex, [VO2(pamh)]2 can be described as two edge-shared distorted VO4N2 octahedra.
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    Crystal structure and spectroscopy of a hydrogen-bridged one-dimensional Cu(II) complex containing both octahedral and square pyramidal geometries in the same unit cell (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 351-357 
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    ISSN: 1572-8854
    Keywords: Helical hydrogen-bridged one-dimensional Cu(II) complex ; trans-4-styrylpyridine ; crystal structure ; IR and electronic spectroscopy
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Single crystals of the helical hydrogen-bridged one-dimensional Cu(II) complex, [Cu(stpy)2(CH3COO)2(H2O)2] (1) [Cu(stpy)2(CH3COO)2(H2O)] (2), are prepared and characterized by elemental and thermal analyses, IR, electronic and X-ray crystal structure determination. The crystals are monoclinic, of space group C2/c, with unit cell parameters a = 31.842(7) Å, b = 5.9829(10) Å, c = 30.970(14) Å, β = 111.78(3)°, Z = 4. The asymmetric unit contains two different types of Cu(II) polyhedra, namely, octahedron and square pyramid within the same unit cell. 1 has elongated octahedral geometry with two nitrogen atoms from stpy and two oxygen atoms from synmonodentate acetate ligands, transcoordinated to Cu(II) in the basal plane. The oxygen atoms of the two water molecules occupy the axial positions. 2 has Cu(II) coordination polyhedra similar to 1, except that only one of the apical positions is occupied by a water molecule. The structure consists of two independent linear chains, one involving octahedral (1) and the other involving square-pyramidal (2) polyhedra, held by hydrogen bridges. The Cu–Cu intra- and interchain separations in both 1 and 2 are 5.983 and 8.214 Å. The unit cell packing shows weak π-stacking between adjacent coordinated stpy ligands in the chain, resulting in ladder-type structure. Further, the extended packing reveals helical arrangement of Cu(II) polyhedra in the lattice.
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    Hydrothermal synthesis of [Mn(HTPO)(BIPY)] (H3TPO = tris-(4-carboxylphenyl)phosphine oxide): a crosslinked coordination polymer (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 449-453 
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    ISSN: 1572-8854
    Keywords: Coordination polymer ; manganese ; hydrogen bonding ; hydrothermal synthesis
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The hydrothermal synthesis and crystal structure of the title compound is reported. The structure consists of 1-D looped chains with the HTPO ligand binding through the phosphoryl and two carboxylate oxygens to manganese atoms. The carboxylic acid group is hydrogen bonded to adjacent chains forming a 2-D hydrogen bonded network. The crystals are triclinic and the space group isP-1 with a = 11.6767(8) Å, b = 10.8680(8) Å and c = 11.4232(87rpar; Å α = 92.301(2)°, β = 106.932(2)° and γ = 103.2390(10)° V = 1341.02(16) Å3; Z = 2.
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    Crystal structure of [Yb(L(NO3)2(H2O)2](NO3), L = bromo-N,N,N′,N′-tetraethylmalonamide (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 455-458 
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    ISSN: 1572-8854
    Keywords: Ytterbium ; malonamide ; crystal structure ; extraction
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract [Yb(L(NO3)2(H2O)2](NO3), L = bromo-N,N,N′,N′-tetraethylmalonamide crystallizes in the triclinic spacegroup P-1 with cell dimensions a = 9.030(9), b = 12.036(12), c = 12.392(13) Å, α = 84.52(1), β = 77.58(1), γ = 67.21(1)° , dcalc = 1.935 g cm-3 for Z = 2. The ytterbium atom in the complex cation is nine-coordinate being bonded to two oxygen atoms from the malonamide ligand, two nitrate anions, and three water molecules.
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    N-Arylmaleimide derivatives (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 563-571 
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    ISSN: 1572-8854
    Keywords: Maleimide ; crystal structure ; photopolymerization ; monomer ; conformation
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Nine phenyl substituted N-phenylmaleimide monomers for photopolymerization studies have been characterized by x-ray crystallography. Structures for N-(2′-t-butylphenyl)maleimide (1), P21/n, a = 10.197(3) Å, b = 11.904(4) Å, c = 10.496(5) Å, β = 100.61(3)° N-(2′-trifluoromethylphenyl)maleimide (2), P21/c, a = 11.763(8) Å, b = 10.699(9) Å, c = 8.284(5) Å, β = 90.02(5)° N-(2′,6′-diisopropylphenyl)maleimide hemibenzene solvate (3), Pc, a = 16.747(6) Å, b = 8.552(3) Å, c = 12.899(4) Å, β = 105.08(3)° N-(2′,6′-diisopropylphenyl) maleimide (unsolvated) (4), C2/c, a = 28.146(10) Å, b = 8.434(4) Å, c = 12.881(4) Å, β = 92.20(4)° N-(2′-bromo-3′,5′-bis(trifluoromethyl)phenyl) maleimide (5), P21/n, a = 8.7115(16) Å, b = 16.125(3) Å, c = 9.6707(19) Å, β = 99.757(15)° N-(2′-phenylphenyl)maleimide (6), P21/n, a = 8.519(4) Å, b = 13.742(5) Å, c = 11.147(4) Å, β = 92.25(3)° N-(4′-methoxyphenyl)maleimide (7), P21/n, a = 9.320(3) Å, b = 6.621(2) Å, c = 16.059(6) Å, β = 99.58(3)° N-(2′-trifluoromethylphenyl)-2-methylmaleimide (8), Fdd2, a = 43.362(12) Å, b = 8.202(2) Å, c = 12.720(4) Å and N-(2′-trifluoromethylphenyl)-2-methanosuccinimide (9), Cc, a = 7.708(2) Å, b = 22.191(9) Å, c = 7.137(2) Å, β = 115.76(2)° are described. Molecules with bulky 2′-substituents show larger rotations between the mean phenyl and maleimide ring planes, and varying degrees of distortion to the imide group.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1011345925270
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  • 53
    Electronic Resource
    Electronic Resource
    Synthesis and structure of (±)-4-O-methanesulfonyl-myo-inositol 1,3,5-orthoformate (2000)
    Springer
    Journal of chemical crystallography 30 (2000), S. 605-609 
    Details
    ISSN: 1572-8854
    Keywords: Inositol ; cyclitol ; C8H12O8S ; signal transduction ; hydrogen bonding
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Racemic 4-O-methanesulfonyl-myo-inositol 1,3,5-orthoformate was prepared by methanolysis of racemic 2,4-di-O-benzoyl-4-O-methanesulfonyl-myo-inositol 1,3,5-orthoformate, in the presence of triethylamine. The diol crystallizes in space group P212121 with cell dimensions a = 6.094(1), b = 6.502(2), c = 25.947(3) Å, V = 1028.1(4) Å, Z = 4. The molecular crystals show both intra- and intermolecular O—H···O short contacts. The methine and the methyl hydrogens are involved in several C—H···O interactions.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1023/A:1011314512066
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  • 54
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    Dichlorido{(2E)-2-[phenyl(pyridin-2-yl)methylidene]hydrazinecarbothioamide}cadmium(II) methanol monosolvate (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-18
    Description: In the title compound, [CdCl2(C13H12N4S)]·CH3OH, the coordination geometry of the CdII ion is slightly distorted square-pyramidal, as indicated by the τ index of 0.36 (8). The S atom, two N atoms from the pyridyl-azomethine moiety and one of the Cl atoms comprise the basal plane, while the other Cl atom occupies the apical position. The hydrazinecarbothioamide moiety adopts an E conformation with respect to the azomethine bond. The solvate molecule in the crystal lattice plays a major role in interconnecting adjacent molecules by means of O—H...Cl and N—H...O hydrogen-bonding interactions. A supramolecular three-dimensional architecture is sustained in terms of further N—H...Cl and C—H...Cl hydrogen-bonding interactions.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 55
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    Methyl 4-amino-2-chloropyrimidine-5-carboxylate (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-18
    Description: In the title compound, C6H6ClN3O2, all non-H atoms are approximately coplanar [maximum deviation = 0.012 (4) Å]; an intramolecular N—H...O hydrogen bond occurs between the amino group and the carbonyl group. In the crystal, molecules are linked by N—H...N hydrogen bonds into supramolecular chains propagated along [101].
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 56
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    (2E)-2-Benzylidene-9-phenyl-3,4-dihydroacridin-1(2H)-one (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-18
    Description: In the title compound, C26H19NO, the plane of the aromatic heterocycle makes a dihedral angle of 75.22 (4)° with that of the attached phenyl ring. In the crystal, molecules are connected by C—H...O interactions, generating R22(12) dimers. These dimers are further connected by C—H...π interactions, linking the molecules into chains running along the a-axis direction.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 57
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    Diterbium heptanickel: a crystal structure redetermination (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-12
    Description: The crystal structure of the title compound, Tb2Ni7, was redetermined from single-crystal X-ray diffraction data. In comparison with previous studies based on powder X-ray diffraction data [Lemaire et al. (1967). C. R. Acad. Sci. Ser. B, 265, 1280–1282; Lemaire & Paccard (1969). Bull. Soc. Fr. Mineral. Cristallogr. 92, 9–16; Buschow & van der Goot (1970). J. Less-Common Met. 22, 419–428], the present redetermination affords refined coordinates and anisotropic displacement parameters for all atoms. A partial occupation for one Tb atom results in the non-stoichiometric composition Tb1.962 (4)Ni7. The title compound adopts the Ce2Ni7 structure type and can also be derived from the CaCu5 structure type as an intergrowth structure. The asymmetric unit contains two Tb sites (both site symmetries 3m.) and five Ni sites (.m., mm2, 3m., 3m., -3m.). The two different coordination polyhedra of Tb are a Frank–Kasper polyhedron formed by four Tb and 12 Ni atoms and a pseudo Frank–Kasper polyhedron formed by two Tb and 18 Ni atoms. The four different coordination polyhedra of Ni are Frank–Kasper icosahedra formed by five Tb and seven Ni atoms, four Tb and eight Ni atoms, three Tb and nine Ni atoms, and six Tb and six Ni atoms, respectively.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 58
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    Bis(2-amino-4-phenyl-1,3-thiazol-3-ium) tetrachloridopalladate(II) (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-12
    Description: The title compound, (C9H9N2S)2[PdCl4], consists of two monoprotonated 2-amino-4-phenyl-1,3-thiazole molecules and one tetrachloridopalladate anion. The organic molecules exhibit a dihedral angle between the main rings planes of 31.82 (9)°. In the anion, the PdII atom is located on a crystallographic centre of symmetry with a square-planar geometry. In the crystal, the anions and cations are connected through bifurcated N—H...Cl hydrogen bonds, and these interactions lead to hydrogen-bonded tapes of cations and anions along [100].
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
    Published by International Union of Crystallography (IUC)
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  • 59
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    (E)-4-[7-(2,3-Dihydrothieno[3,4-b][1,4]dioxin-5-yl)-2,1,3-benzothiadiazol-4-yl]-2-[(neopentylimino)methyl]phenol (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-12
    Description: In the title molecule, C24H23N3O3S2, the benzothiadiazole ring system is essentially planar, with an r.m.s. deviation of 0.020 (8) Å. The thiophene and hydroxy-substitiuted rings form dihedral angles of 23.43 (9) and 35.45 (9)°, respectively, with the benzothiadiazole ring system. An intramolecular O—H...N hydrogen bond is observed. In the crystal, weak C—H...O hydrogen bonds and π–π stacking interactions [centroid–centroid distance = 3.880 (3) Å] link molecules into chains along [100]. In addition, there are short S...S contacts [3.532 (3) Å] which link these chains, forming a two-dimensional network parallel to (010).
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 60
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    2-[(4,6-Diaminopyrimidin-2-yl)sulfanyl]-N-(2-methylphenyl)acetamide (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-12
    Description: In the title compound, C13H15NOS, the plane of the pyrimidine ring makes a dihedral angle of 54.73 (9)° with that of the o-tolyl ring. The molecule adopts an extended conformation, which is evident from the C—C(=O)—N—Car (ar = aromatic) torsion angle of 178.42 (15)°. In the crystal, molecules are linked via pairs of N—H...N hydrogen bonds, forming inversion dimers with an R22(8) ring motif. The dimers are linked by N—H...O and C—H...O hydrogen bonds, with the O atom accepting three such interactions, forming sheets parallel to (100).
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 61
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    Isopropyl 1-benzoyl-4-benzoyloxy-2,6-diphenyl-1,2,3,6-tetrahydropyridine-3-carboxylate (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-12
    Description: In the title compound, C35H31NO5, the piperidine ring has an envelope conformation, with the phenyl-substituted C atom adjacent to the methylene C atom as the flap. This flap atom deviates by 0.633 (2) Å from the mean plane of the other five essentially coplanar atoms in the ring (r.m.s. deviation = 0.044 Å). Intramolecular C—H...O hydrogen bonds form S(7) and S(9) ring motifs. In the crystal, molecules are linked by pairs of C—H...O hydrogen bonds, forming inversion dimers with R22(16) loops.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 62
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    Ethyl 2,6-bis(4-bromophenyl)-1-isocyano-4-oxocyclohexanecarboxylate (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-12
    Description: In the title compound, C22H19Br2NO3, the central oxocyclohexane ring is in a twist-boat conformation; all the substituents (one ethoxycarbonyl and two aryl groups) are located in equatorial orientations. One of the –CH2– groups and the opposite –CH– group bearing a bromobenzene substituent form the flagpoles of the twist-boat. The dihedral angle between the aromatic rings is 76.4 (4)°. In the crystal, weak C—H...O interactions link the molecules into C(5) chains propagating in the [010] direction. A short Br...O contact of 3.254 (4) Å is observed.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 63
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    Bis(2-nitrophenyl)methane (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-12
    Description: In the title compound, C13H10N2O4, the nitro groups are twisted significantly relative to the benzene rings [dihedral angles = 16.64 (18) and 28.02 (11)°]. The benzene groups are nearly perpendicular to each other [dihedral angle = 87.72 (6)°]. Short intermolecular N...O and C...O [2.981 (2) and 3.060 (2) Å, respectively] contacts suggest possible weak π-interactions between nitro groups and between benzene and nitro groups. In addition, there are π–π interactions between one benzene group and an inversion-related equivalent [interplanar separation = 3.494 (2) Å].
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 64
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    catena-Poly[[[bis(1H-imidazole-κN3)zinc(II)]-μ2-imidazol-1-ido-κ2N:N′] nitrate] (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-12
    Description: The title compound, {[Zn(C3H3N2)(C3H4N2)2]NO3}n, is a one-dimensional coordination polymer along [01-1] with the ZnII atom coordinating to four imidazole/imidazolide rings. The ZnII atom has a regular tetrahedral geometry with the planes of the two monodentate imidazole rings inclined to one another by 87.94 (17)°, while the planes of the bridging imidazolide rings are inclined to one another by 39.06 (17)°. In the crystal, the chains are linked via bifurcated N—H...(O,O) hydrogen bonds, forming sheets parallel to (001). These two-dimensional networks are linked via C—H...O hydrogen bonds and a C—H...π interaction, forming a three-dimensional structure.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 65
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    4-Fluoro-N-(4-hydroxybenzylidene)aniline (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-12
    Description: In the title compound, C13H10FNO, the benzene ring planes are inclined at an angle of 50.52 (8)°. A characteristic of aromatic Schiff bases with N-aryl substituents is that the terminal phenyl rings are twisted relative to the plane of the HC=N link between them. In this case, the HC=N unit makes dihedral angles of 10.6 (2) and 40.5 (2)° with the hydroxybenzene and flurobenzene rings, respectively. In the crystal, O—H...N and C—H...F hydrogen bonds lead to the formation of chains along the c- and b-axis directions, respectively. C—H...π contacts link molecules along a and these contacts combine to generate a three-dimensional network with molecules stacked along the b-axis direction.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 66
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    Poly[[hexaaquasesqui(μ-benzene-1,2,4,5-tetracarboxylato)dicopper(II)disodium] monohydrate] (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-03
    Description: In the title compound, {[Cu2Na2(C10H2O8)1.5(H2O)6]·H2O}n, the Cu2+ ion is hexacoordinated by five O atoms from benzene-1,2,4,5-tetracarboxylate (btec4−) ligands and one water molecule. The Na+ ion is also hexacoordinated, by four O atoms from btec4− ligands and two water molecules. One of the two btec4− molecules sits on a crystallographic inversion centre. CuO6 and NaO6 octahedra are connected, forming bi-dimensional layers. These layers, which extend parallel to the ac plane, are further interconnected by μ10- or μ11-bridging btec4− ligands and by O—H...O hydrogen bonds, involving both btec4− ligands and water molecules, forming a three-dimensional network.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 67
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    Bis{2-methoxy-6-[(E)-(4-methylbenzyl)iminomethyl]phenolato}palladium(II) chloroform monosolvate (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-03
    Description: In the title complex, [Pd(C16H16NO2)2]·CHCl3, the PdII cation lies on an inversion center. One Cl atom of the CHCl3 solvent molecule lies on a twofold axis and the C—H group is disordered with equal occupancies about this axis with the other Cl atom in a general position with full occupancy. The PdII cation is four-coordinate and adopts a square-planar geometry via coordination of the imine N and phenolic O atoms of the two bidentate Schiff base anions. The N and O atoms of these ligands are mutually trans. The plane of the benzene ring makes a dihedral angle of 73.52 (10)° with that of the methoxyphenolate ring. In the crystal, molecules of the PdII complex are arranged into sheets parallel to the ac plane, and the chloroform solvent molecules are located in the interstitial areas between the complex molecules. Weak intermolecular C—H...O and C—H...π interactions stabilize the packing.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 68
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    3-Methylbenzo[1,2-c:5,4-c′]dichromen-6(8H)-one (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-03
    Description: The title compound, C21H14O3, crystallizes with eight independent molecules (A–H) in the asymmetric unit which are arranged in four groups of two molecules each (AB, CD, EF and GH). In each molecule, the pyran-2-one ring is planar (r.m.s. deviations vary from 0.001 to 0.017 Å), while the pyran ring has a screw-boat conformation. In the crystal, molecules stack in two columns, along the [10-1] direction, composed of molecules C, B, E and G, and D, A, F and H. Molecules A and F are linked via C—H...O hydrogen bonds. In addition, there are a number of C—H...π contacts present involving all of the molecules. These interactions result in the formation of a three-dimensional network.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 69
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    (5R*)-5-[(2S*,5S*)-1-Methoxy-5-phenylpyrrolidin-2-yl]-3-methylfuran-2(5H)-one (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-03
    Description: In the title compound, C16H19NO3, the pyrrolidine ring is in a twist conformation. The dihedral angle between the dihydrofuran ring [maximum deviation = 0.0016 (11) Å] and the phenyl ring is 47.22 (8)°. In the crystal, molecules are linked by weak C—H...O hydrogen bonds, forming helical chains along the b-axis direction. The chains are further linked by C—H...π interactions to constitute a three-dimensional architecture.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 70
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    3-(2,4-Dichlorophenoxy)-1-(4-methoxybenzyl)-4-(4-nitrophenyl)azetidin-2-one (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-03
    Description: The β-lactam ring of the title compound, C23H18Cl2N2O5, is nearly planar [maximum deviation = 0.019 (2) Å for the N atom] and its mean plane makes dihedral angles of 56.86 (15), 68.83 (15) and 83.75 (15)° with the dichloro-, nitro- and methoxy-substituted benzene rings, respectively. In the crystal, molecules are linked by pairs of C—H...O hydrogen bonds, forming inversion dimers with R22(10) loops. The dimers are linked by further C—H...O hydrogen bonds, forming sheets lying parallel to (001). The molecular packing is further stabilized by C—H...π interactions.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 71
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    1-[3-(Morpholin-4-yl)propyl]-3-[(naphthalen-2-yl)oxy]-4-(3-nitrophenyl)azetidin-2-one (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-03
    Description: In the title compound, C26H27N3O5, the β-lactam (azetidin-2-one) ring is nearly planar [maximum deviation = 0.011 (3) Å]. The mean plane formed by the four C atoms of the morpholine ring, which adopts a chair conformation, the benzene ring and the naphthalene ring system form dihedral angles of 72.85 (17), 87.46 (15) and 65.96 (11)°, respectively, with the β-lactam ring. In the crystal, molecules are linked via C—H...O hydrogen bonds, forming inversion dimers with R22(8).
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 72
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    Di-tert-butyl 1-[2-hydroxy-3-(methylsulfanyl)propyl]hydrazine-1,2-dicarboxylate (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-03
    Description: The title compound, C14H28N2O5S, was synthesized by the reaction of 2-[(methylsulfanyl)methyl]oxirane with di-tert-butyl oxalate in hydrazine hydrate. In the crystal, molecules are linked by N—H...O and O—H...O hydrogen bonds into supramolecular chains propagating along the b-axis direction.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 73
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    6-Fluoroindan-1-one (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-03
    Description: The title compound, C9H7FO, crystallizes with two independent molecules in the asymmetric unit, in which corresponding bond lengths are the same within experimental error. The five-membered ring in each molecule is almost planar, with r.m.s. deviations of 0.016 and 0.029 Å. In the crystal, molecules form sheets parallel to (1 0 0) via C—H...O and C—H...F interactions with F...F contacts [3.1788 (16) and 3.2490 (16) Å] between the sheets.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 74
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    2,3-Diphenyl-1,3-thiazolidin-4-one (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-03
    Description: The title compound, C15H13NOS, is a chiral molecule crystallized as a racemate, with two molecules in the asymmetric unit. In each of the molecules, the five-membered thiazine ring has an envelope conformation, with the S atom forming the flap. In one molecule, the angle between the two phenyl-ring planes is 82.77 (7)°, while in the other it is 89.12 (6)°. In the crystal, molecules are linked into chains along the b-axis direction by C—H...O hydrogen bonds.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 75
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    3β-Hydroxy-28-norolea-12,17-dien-11-one (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-03
    Description: The title compound, C29H44O2, was formed by treatment of 11-oxooleanolic acid under strong alkaline conditions. The absolute structure of the chiral molecules could not be determined reliably from the diffraction data, but is known from other triterpenes. The asymmetric unit consists of two molecules, 1 and 2. In both molecules, rings A and B show chair conformations. The other rings show mixed forms between envelope and half-chair conformations with atoms in positions 8, 15 and 21 forming the flaps in rings C, D and E, respectively. Rings D and E of molecule 2 are disordered over two orientations, with occupancies of 0.557 (4) and 0.443 (4), which differ in the direction of the flap in ring E. In the crystal, molecules 1, as well as the molecules 2, are linked by O—H...O hydrogen bonds, forming chains parallel to the b axis.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 76
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    (E)-3,4,5-Trimethoxy-N′-[(6-methoxy-4-oxo-4H-chromen-3-yl)methylidene]benzohydrazide monohydrate (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-03
    Description: In the title chromone-tethered benzohydrazide derivative, C21H20N2O7·H2O, the atoms of the 4H-chromen-4-one segment are essentially coplanar (r.m.s. deviation = 0.0073 Å) with the largest deviation from the mean plane [0.012 (3) Å] being found for the benzene C atom. The dihedral angles between the chromone segment and the hydrazide plane and between the chromone segment and the benzene ring of the trimethoxybenzene unit are 24.67 (9) and 41.28 (8) Å, respectively. The molecule is connected to the solvent water molecule by O—H...O hydrogen bonds and weak C—H...O interactions. Additional N—H...O interactions are observed and together they link the molecules into chains forming a two-dimensional network along (011).
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 77
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    7-Chloro-4-oxo-4H-chromene-3-carbaldehyde (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-03
    Description: In the title compound, C10H5ClO3, a chlorinated 3-formylchromone derivative, all atoms are essentially coplanar (r.m.s. deviation = 0.0592 Å for all non-H atoms), with the largest deviation from the least-squares plane [0.1792 (19) Å] being for the chromone-ring carbonyl O atom. In the crystal, molecules are linked through C—H...O hydrogen bonds to form tetrads, which are assembled by stacking interactions [centroid–centroid distance between the pyran rings = 3.823 (3) Å] and van der Waals contacts between the Cl atoms [Cl...Cl = 3.4483 (16) Å and C—Cl...Cl = 171.73 (7)°] into a three-dimensional architecture.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 78
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    3,12-Dimethoxy-5,6,9,10-tetrahydro-[5]helicene-7,8-dicarbonitrile (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-03
    Description: The complete molecule of the title compound, C26H20N2O2, is generated by a crystallographic twofold axis. The torsion angle between the terminal and central benzene rings is −32.5 (2)°. The torsion angle along the inner helical rim of the molecule is −18.8 (2)° with each other. The C...C distance between the terminal rings is 3.016 (2) Å. In the crystal, weak C—H...N hydrogen bonds are observed.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 79
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    1,1-Diacetylferrocene dihydrazone (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-03
    Description: The title compound, [Fe(C7H9N2)2], crystallizes with two crystallographically independent molecules in the unit cell. These represent the chiral atropoisomers distinguished by the mutual arrangement of the two acetyl–hydrazone groups with a cis conformation of the C=N bonds. The two cyclopentadienyl (Cp) rings are planar and nearly parallel, the tilt between the two rings being 3.16 (16)° [4.40 (18)° for the second independent molecule]. The conformation of the Cp rings is close to eclipsed, the twist angle being 0.1 (2)° [3.3 (2)°]. The two acetyl–hydrazone substituents are also planar and are inclined at 13.99 (15)/9.17 (16)° [6.83 (17)/14.59 (15)°] relative to the Cp rings. The Fe—C bond lengths range from 2.035 (3) to 2.065 (2) Å, with an average of 2.050 (3) Å [2.036 (3) to 2.069 (2), average 2.046 (3) Å], which agrees well with those reported for most ferrocene derivatives. In the crystal, the molecules form dimers via two strong N—H...N hydrogen bonds. The dimers are linked into a three-dimensional framework by weak N—H...N hydrogen bonds.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
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  • 80
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    Diaqua[5,10,15,20-tetrakis(4-chlorophenyl)porphyrinato-κ4N]iron(III) trifluoromethanesulfonate–4-hydroxy-3-methoxybenzaldehyde–water (1/1/2) (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-12
    Description: In the title compound, [Fe(C44H24Cl4N4)(H2O)2](SO3CF3)·C8H8O3·2H2O, the FeIII cation is chelated by the four N atoms of the deprotonated tetrakis(4-chlorotetraphenyl)porphyrin (TClPP) and further coordinated by two water molecules in a distorted octahedral geometry. In the crystal, the cations, anions, 4-hydroxy-3-methoxybenzaldehyde and water molecules of crystallization are linked by classical O—H...O hydrogen bonds and weak C—H...O and C—H...Cl hydrogen bonds into a three-dimensional supramolecular architecture. The crystal packing is further stabilized by weak C—H...π interactions involving pyrrole and benzene rings. π–π stacking between parallel benzene rings of adjacent 4-hydroxy-3-methoxybenzaldehyde molecules is also observed, the centroid–centroid distance being 3.8003 (13) Å. The three F atoms of the anion are disordered over two sets of sites, with a refined occupancy ratio 0.527 (12):0.473 (12). The O atom of one water molecule of crystallization is also disordered over two positions in an occupancy ratio of 0.68 (5):0.32 (5).
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 81
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    Poly[[tri-μ-aqua-dodecaaquatris(μ3-1-hydroxyethylidene-1,1-diphosphonato)tricalcium(II)tripalladium(II)] pentahydrate] (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-12
    Description: The asymmetric unit of the title compound, {[CaPd{CH3OHC(PO3)2}(H2O)5]·5/3H2O}n, consists of one half of the complex [Pd{CH3OHC(PO3)2}]2− anion (point group symmetry m..), one Ca2+ cation [site symmetry (.2.)] that is surrounded by three water molecules (one of which is on the same rotation axis) and by three disordered lattice water molecules. The anions form a trinuclear metallocycle around a crystallographic threefold rotation axis. The cations are related by a twofold rotation axis to form a [Ca2(H2O)10]2+ dimer. The slightly distorted square-planar coordination environment of the PdII atoms in the complex anions is formed by O atoms of the bidentate chelating phosphonate groups of the 1-hydroxyethylidene-1,1-diphosphonate ligands. In the crystal, cations are bound to anions through —Ca—O—P—O— bonds, as well as through O—H...O hydrogen bonds, resulting in a three-dimensional polymer. The structure is completed by five disordered solvent molecules localized in cavities within the framework.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 82
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    (Benzyldiphenylphosphane-1κP)[μ-bis(diphenylphosphanyl)methane-2:3κ2P:P′]nonacarbonyl-1κ3C,2κ3C,3κ3C-triangulo-triruthenium(0) (2014)
    International Union of Crystallography (IUC)
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    Publication Date: 2014-07-12
    Description: The asymmetric unit of the title compound, [Ru3(C19H17P)(C25H22P2)(CO)9], consists of two independent molecules. The bis(diphenylphosphanyl)methane ligand bridges an Ru—Ru bond and the benzyldiphenylphosphane ligand binds to the third Ru atom. The Ru—Ru bond cis to the benzyldiphenylphosphane ligand is the longest of the three Ru—Ru bonds in both molecules. In the crystal, molecules are linked by C—H...O hydrogen bonds, forming layers parallel to the ac plane. C—H...π contacts further stabilize the crystal packing.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 83
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    Potassium 4-azidobenzenesulfonate (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-12
    Description: In, K+·SO3–p-C6H4–N3−, the conformation angle of the azido group with respect to the benzene ring is 19.1 (3)°, so that the anion is chiral within the crystal structure. In addition, the crystal structure is also chiral (Sohncke space group). The potassium ion is coordinated by three closer O atoms from three different sulfonyl groups [K...O 2.6486 (17) to 2.7787 (17) Å], three more distant O atoms [K...O 2.959 (2) to 3.206 (2) Å] and three N atoms at 3.073 (2) to 3.268 (2) Å. The anions are packed into layers perpendicular to b, only O and N atoms being at the surface of the layers. The K+ ions are located between the layers.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 84
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    4-Bromo-2-[(phenylimino)methyl]phenol (2014)
    International Union of Crystallography (IUC)
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    Publication Date: 2014-07-12
    Description: The title compound, C13H10BrNO, is essentially planar (r.m.s. deviation = 0.026 Å) and the dihedral angle between the planes of the two aryl rings is 1.5 (3)°. An intramolecular O—H...N hydrogen bond generates an S(6) ring.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 85
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    Allylammonium hydrogen oxalate hemihydrate (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-12
    Description: In the title hydrated molecular salt, C3H8N+·C2HO4−·0.5H2O, the water O atom lies on a crystallographic twofold axis. The C=C—C—N torsion angle in the cation is 2.8 (3)° and the dihedral angle between the CO2 and CO2H planes in the anion is 1.0 (4)°. In the crystal, the hydrogen oxalate ions are linked by O—H...O hydrogen bonds, generating [010] chains. The allylammonium cations bond to the chains through N—H...O and N—H...(O,O) hydrogen bonds. The water molecule accepts two N—H...O hydrogen bonds and makes two O—H...O hydrogen bonds. Together, the hydrogen bonds generate (100) sheets.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 86
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    (2E)-1-(4-Chlorophenyl)-3-[4-(propan-2-yl)phenyl]prop-2-en-1-one (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-12
    Description: In the title compound, C18H17ClO, the dihedral angle between the benzene rings is 53.5 (1)°. The mean plane of the prop-2-en-1-one group is twisted by 24.5 (8) and 33.5 (3)° from the chloro- and propanyl-substituted rings, respectively.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 87
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    2,6-Diamino-4-chloropyrimidinium 4-carboxybutanoate (2014)
    International Union of Crystallography (IUC)
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    Publication Date: 2014-07-12
    Description: In the title molecular salt, C4H6ClN4+·C5H7O4−, the cation is essentially planar, with a maximum deviation of 0.037 (1) Å for all non-H atoms. The anions are self-assembled through O—H...O hydrogen bonds, forming a supramolecular zigzag chain with graph-set notation C(8). In the crystal, the protonated N atom and the 2-amino group of the cation are hydrogen bonded to the carboxylate O atoms of the anion via a pair of N—H...O hydrogen bonds with an R22(8) ring motif. This motif further self-organizes through N—H...O and O—H...O hydrogen bonds, generating an array of six hydrogen bonds, the rings having graph-set notation R32(8), R22(8), R42(8), R22(8) and R32(8). In addition, another type of R22(8) motif is formed by inversion-related pyrimidinium cations via N—H...N hydrogen bonds, forming a two-dimensional network parallel to (101).
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 88
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    4-Methyl-N-{2-[(E)-3-oxo-3-phenylprop-1-en-1-yl]phenyl}benzenesulfonamide (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-12
    Description: In the title compound, C22H19NO3S, the terminal phenyl and methylphenyl rings are twisted by 37.35 (12) and 49.08 (13)°, respectively, to the central benzene ring. In the crystal, molecules are linked by classical N—H...O hydrogen bonds and weak C—H...O hydrogen bonds into a three-dimensional supramolecular network.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 89
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    An amide cyclophane (2014)
    International Union of Crystallography (IUC)
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    Publication Date: 2014-07-12
    Description: The title compound, 8,18-dithia-2,6-diaza-13(1,4)-piperidina-1(1,2),4(1,3),7(1,2)-tribenzenaoctadecaphane-10,15-diyne-3,6-dione, C32H30N4O2S2, is composed of a relatively planar bis(2-mercaptophenyl)isophthalamide unit linked to a bridging 1,4-di(but-2-yn-1-yl)piperazine unit, forming a macrocycle. The isophthalamide ring is inclined to the outer mercaptophenyl rings by 8.18 (11) and 5.59 (10)°, while these two rings are inclined to one another by 9.10 (12)°. The piperazine ring adopts a chair conformation. There are two intramolecular N—H...S hydrogen bonds generating S(5) ring motifs. In the crystal, molecules are linked via C—H...S and C—H...O hydrogen bonds, forming slabs lying parallel to (001). An O atom in the isophthalamide group is disordered over two positions with an occupancy ratio of 0.41 (6):0.59 (6).
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 90
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    (4bS,8aS)-1-Isopropyl-4b,8,8-trimethyl-4b,5,6,7,8,8a,9,10-octahydrophenanthren-2-yl benzoate (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-07-12
    Description: The title compound, C27H34O2, was hemisynthesized through direct benzoylation of the naturally occurring meroterpene totarol. The central fused six-membered ring has a half-chair conformation, whereas the terminal six-membered ring displays a chair conformation. The dihedral angle between the fused benzene ring and the benzoyl benzene ring is 73.05 (14)°. The S,S chirality of the molecule is consistent with the synthetic pathway, and confirmed by the refinement of the Flack parameter.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 91
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    4-(2-Nitrobenzyl)-3-phenyl-3,4-dihydro-2H-1,4-benzoxazin-2-ol (2014)
    International Union of Crystallography (IUC)
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    Publication Date: 2014-07-12
    Description: The title compound, C21H18N2O4, crystallizes with two independent molecules (A and B) in the asymmetric unit. In both molecules the oxazine ring has an envelope conformation with the hydroxyl-substituted C atom as the flap. The nitrobenzyl ring and the phenyl ring are almost normal to the mean plane of the benzooxazine ring system with dihdral angles of 85.72 (15) and 82.69 (15)°, respectively, in molecule A, and 85.79 (15) and 87.72 (15)°, respectively, in molecule B. The main difference in the conformation of the two molecules concerns the dihedral angle between the nitrobenzyl ring and the phenyl ring, viz. 79.67 (18) in molecule A and 71.13 (18)° in molecule B. In the crystal, the A and B molecules are linked by an O—H...O hydrogen bond. These units are then linked via C—H...O hydrogen bonds, forming sheets lying parallel to (010). Further C—H...O hydrogen bonds link the sheets to form a three-dimensional network. There are also O—H...π and C—H...π interactions present, reinforcing the three-dimensional structure.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 92
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    (Z)-2,3-Dichloro-1,4-bis(4-chlorophenyl)but-2-ene-1,4-dione (2014)
    International Union of Crystallography (IUC)
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    Publication Date: 2014-07-12
    Description: The title compound, C16H8Cl4O2, crystallizes with two independent molecules in the asymmetric unit. Both molecules have a Z conformation around the central double bond and they show significantly different C—C—C—O torsion angles between the aromatic ring and the carbonyl group [30.1 (7) and 3.9 (7)° in one molecule and 23.5 (7) and 9.3 (8)° in the other]. The crystal packing shows short halogen Cl...O [3.003 (5) and 3.246 (4) Å] and Cl...Cl [3.452 (2) Å] contacts and aromatic C—H...Cl and C—H...O interactions link the molecules, resulting in chains propogating along [100]. The crystal structure also features π–π stacking interactions between aromatic units of the two independent molecules, with a centroid–centroid distance of 3.9264 (6) Å.
    Keywords: crystal structure
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  • 93
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    Bis{N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]glycinato-κ3O,N,O′}iron(II) (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-06-27
    Description: In the title compound, [Fe(C6H12NO5)2], the FeII ion lies on an inversion center and is coordinated by two N atoms and four O atoms from two tridentate N-[2-hydroxy-1,1-bis(hydroxymethyl)ethyl]glycine ligands, forming a slightly distorted octahedral coordination environment. In the crystal, O—H...O, O—H...N and weak C—H...O hydrogen bonds link molecules, forming a three-dimensional network.
    Keywords: crystal structure
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  • 94
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    (E)-4-{[(Morpholin-4-yl)imino]methyl}benzonitrile (2014)
    International Union of Crystallography (IUC)
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    Publication Date: 2014-06-27
    Description: In the title compound, C12H13N3O, the morpholine ring adopts a chair conformation and its mean plane is inclined to that of the benzene ring by 16.78 (12)°. The N—N=C—C bridge, which has an E conformation, has a torsion angle of 173.80 (19)°. In the crystal, molecules stack along the a axis but there are no significant intermolecular interactions present.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 95
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    N1-[(1H-Imidazol-2-yl)methylidene]-N4-phenylbenzene-1,4-diamine (2014)
    International Union of Crystallography (IUC)
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    Publication Date: 2014-06-27
    Description: The title compound, C16H14N4, is non-planar with dihedral angles between the planes of the imidazole and phenylenediamine rings of 30.66 (4)° and between the planes of the phenylenediamine and N-phenyl rings of 56.63 (7)°. In the crystal, molecules are connected by N—H...N hydrogen bonds, generating a chain extending along the b-axis direction. The crystal structure is also stabilized by C—H...π interactions between N-phenyl and imidazole rings and slipped π–π stacking interactions between imidazole rings [centroid–centroid distance = 3.516 (4) Å] giving an overall two-dimensional layered structure lying parallel to (010).
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 96
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    5-Bromo-3-ethylsulfinyl-2-(4-methylphenyl)-1-benzofuran (2014)
    International Union of Crystallography (IUC)
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    Publication Date: 2014-06-27
    Description: In the title compound, C17H15BrO2S, the dihedral angle between the plane of the benzofuran ring system [r.m.s. deviation = 0.004 (3) Å] and that of the 4-methylphenyl ring is 0.9 (2)°. In the crystal, molecules are linked by C—H...O, C—H...π and Br...π [3.636 (2) Å] interactions, and by π–π interactions between the 4-methylphenyl and furan rings of neighbouring molecules [centroid–centroid distance = 3.650 (2) Å], forming a three-dimensional network.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 97
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    [4-(Allyloxy)phenyl](phenyl)methanone (2014)
    International Union of Crystallography (IUC)
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    Publication Date: 2014-06-27
    Description: The structure of the title compound, C16H14O2, features a dihedral angle of 54.4 (3)° between the aromatic rings. The allyl group is rotated by 37.4 (4)° relative to the adjacent benzene ring. The crystal packing is characterized by numerous C—H...O and C—H...π interactions. Most of these interactions occur in layers along (011). The layers are linked by C—H...π interactions along [100], forming a three-dimensional network.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 98
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    2-Bromo-1-[1-(4-bromophenyl)-5-methyl-1H-1,2,3-triazol-4-yl]ethanone (2014)
    International Union of Crystallography (IUC)
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    Publication Date: 2014-06-27
    Description: The asymmetric unit of the title compound, C11H9Br2N3O, contains two crystallographically independent molecules with similar geometries; the Br—C—C=O torsion angles are 1.2 (4) and −2.8 (4)°, and the benzene and triazole rings are inclined o one another by 51.90 (16) and 51.88 (16)°. The two molecules are related by a pseudo-screw 21 axis directed along [100]. In the crystal, molecules are linked into a three-dimensional network by weak C—H...O and C—H...N hydrogen bonds and secondary Br...Br [3.5991 (8) and 3.6503 (9) Å] interactions.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
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  • 99
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    5-Fluoro-2-(2-fluorophenyl)-3-methylsulfinyl-1-benzofuran (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-06-27
    Description: In the title compound, C15H10F2O2S, the dihedral angle between the plane of the benzofuran ring system (r.m.s. deviation = 0.015 Å) and that of the 2-fluorophenyl ring is 28.53 (6)°. In the crystal, molecules are linked by C—H...O and C—H...F hydrogen bonds, and by π–π interactions between the furan and benzene rings of neighbouring molecules [centroid–centroid distance = 3.625 (2) Å], forming a three-dimensional network.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
    Published by International Union of Crystallography (IUC)
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  • 100
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    Unknown
    catena-Poly[[trans-bis(1,3-benzothiazole-κN)manganese(II)]-di-μ-chlorido] (2014)
    International Union of Crystallography (IUC)
    Details
    Publication Date: 2014-06-27
    Description: In the title coordination polymer, [MnCl2(C7H5NS)2]n, the MnII ion is located on the intersection of a twofold rotation axis and a mirror plane and adopts an octahedral coordination geometry defined by two mutually trans N atoms from benzothiazole ligands which occupy the axial positions, and four Cl atoms which form the equatorial sites. The MnII ions are connected by two bridging Cl atoms, forming chains parallel to the c axis. The crystal packing can be descibed as alternating layers parallel to (001) featuring π–π stacking interactions with a centroid–centroid distance of 3.6029 (15) Å.
    Keywords: crystal structure
    Electronic ISSN: 1600-5368
    Topics: Chemistry and Pharmacology , Geosciences
    Published by International Union of Crystallography (IUC)
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