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  • Articles  (13,431)
  • Springer  (11,598)
  • American Meteorological Society  (1,833)
  • 1970-1974  (13,431)
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  • Articles  (13,431)
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  • 1
    Electronic Resource
    Electronic Resource
    Neutron diffraction study of the crystal structure of phenanthrene (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 17-23 
    Details
    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Hydrogen atoms in phenanthrene at room temperature have been located with estimated standard deviations of ±0·07 Å by neutron diffraction analysis. With carbon atoms fixed at positions determined in a previous X-ray analysis, least-squares refinement of limited neutron diffraction data led to anR index of 0·122 over 214 independent observations. An intramolecular contact of 2·03 Å is confirmed for the bay hydrogen atoms H(4) and H(5).
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01200915
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  • 2
    Electronic Resource
    Electronic Resource
    Crystal structure of ethidium bromide (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 3-15 
    Details
    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystals of ethidium bromide (2,7-diamino-9-phenyl-10-ethylphenanthridinium bromide) monohydrate are monoclinic,a = 9·577,b = 10·698,c = 20·242 Å, β = 106·34 °,Z = 4, space groupP21/c. The structure was determined with CuKα. diffractometer data by direct methods, and was refined by full-matrix least-squares methods toR = 0·058 for 2151 observed reflexions. The phenanthridinium ring is slightly non-planar; the phenyl ring makes an angle of 97 ° with the mean plane of the phenanthridine ring, and the ethyl group is rotated about the N-C bond 84 ° out of the mean plane. One of the amino nitrogen atoms has a pyramidal and the other a planar configuration. Only three of the six active hydrogen atoms participate in a hydrogen-bonding scheme, which involves the pyramidal nitrogen atom, the water molecule and the bromide ion. The phenanthridine rings of two molecules related by a centre of symmetry are separated by 3·50 Å.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01200914
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  • 3
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of bis(N,N-di-n-butyldithiocarbamato)-gold(III) bis(1,2-dicyanoethene-1,2-dithiolato)aurate(III) (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 339-345 
    Details
    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of bis(N,N-di-n-butyldithiocarbamato)gold(III) bis(1,2-dicyanoethene-1,2-dithiolato)aurate(III), Au[S2CN(C4H9)2]2Au[S2C2(CN)2]2, has been determined from a single-crystal X-ray diffraction study. The monoclinic cell, space groupP21,/c, witha = 9·930(3),b = 12·517(3),c = 15·632(3) Å and β = 110·46(3) °, contains two formula units. Three-dimensional intensity data, up to θ = 35 ° were collected on an automatic diffractometer. Atomic parameters were refined by full-matrix least-squares methods to a conventionalR value of 0·04 for 1874 independent non-zero reflections. The structure consists of bis(di-n-butyldithiocarbamato)gold(III) cations and bis(l,2-dicyanoethene-l,2-dithiolato)aurate(III) anions. In both ions, the gold atom is in planar coordination with four sulphur atoms, the Au-S bond lengths being 2·333(4) and 2·337(4) Å in the cation and 2·312(4) and 2·306(5) Å in the anion.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01200809
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  • 4
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of morpholine biguanide hydrochloride (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 235-244 
    Details
    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystals of morpholine biguanide hydrochloride, C6H13N5O. HC1, belong to the orthorhombic space groupPbca;a = 19·02 Å,b = 9·92 Å,c = 10·34 Å andZ = 8. The structure has been solved by three-dimensional Patterson and heavy-atom Fourier syntheses. The hydrogen positions have been located from a three-dimensional difference Fourier synthesis. The positional coordinates of all the atoms and their temperature factors (anisotropic for non-hydrogen atoms and isotropic for hydrogen atoms) have been refined by three-dimensional least-squares methods. The finalR value is 0·087. The morpholine ring has been found to assume a chair configuration. The contribution of various valence bond structures to the normal state of the morpholine biguanide hydrochloride molecule has been studied with reference to the characters of the C-N bonds in the biguanide part of the molecule. Both the guanidine groups are planar. Of six available hydrogen atoms, only four take part in forming hydrogen bonds of the type N-H···Cl−. The molecules in the crystal are linked by a three-dimensional network of hydrogen bonds.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01198535
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  • 5
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of bis(N,N-diethyldithiocarbamato)palladium(II) (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 253-257 
    Details
    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of bis(N,N-diethyldithiocarbamato)palladium(II), Pd(S2CN(C2H5)2)2, has been determined by a three-dimensional X-ray analysis. The compound crystallizes in the tetragonal space groupP42/n with unit cell dimensionsa = 16·439(8) Å andc = 6·247(3) Å. The crystals are isomorphous with bis(N,N-diethyldithiocarbamato)platinum(II). Intensities were obtained with an automatic diffractometer. The structural parameters were refined by least-squares methods to a conventionalR factor of 0·038 for 600 non-zero observed reflections. The palladium is in planar coordination with four sulphur atoms, the two non-equivalent Pd-S bond lengths being 2·317(3) and 2·315(3) Å.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01198537
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  • 6
    Electronic Resource
    Electronic Resource
    Crystal structure of a cyclobutane derivative: 4,8-dibromo-3,7-diketo-3, 4,4a,4b,7,8,8a,8b-octahydrodibenzo- [a,g] -biphenylene (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 271-276 
    Details
    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of a cyclobutane derivative, 4,8-dibromo-3,7-diketo-3,4,4a,4b,7,8,8a,8b-octahydrodibenzo-[a,g]-biphenylene (C20H14O2Br2), has been determined from 1614 intensities collected with a four-circle diffractometer and refined by three-dimensional least-squares techniques. The crystals are monoclinic, space groupP21/c, with four molecules in a unit cell of dimensionsa = 10·863 ± 0·006,b = 21·060 ± 0·011,c = 7·772 ± 0·005 Å and β = 105·33 ± 0·04 °. The cyclobutane ring was found to have a bent configuration with a dihedral angle of 157 °.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01200420
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  • 7
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of tetrakis(N,N′-diallylthiourea)nickel(II) iodide (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 285-289 
    Details
    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Summary The crystal structure of tetrakis(N,N′-diallylthiourea)nickel(II) iodide [Ni(C7H12N2S)4I2] has been determined by a three-dimensional X-ray analysis. FinalR, after anisotropic least-squares refinement, is 8·8%. The crystals are tetragonal (P4/n):a = 11·24(1),c = 15·43(1) Å,Z = 2. Ni(II) is on a 4-fold axis; the coordination around it is flattened pyramidal and involves four sulphur atoms from four diallylthiourea molecules (Ni-S = 2·221 Å). Ni(II) is out of the plane through the sulphur atoms by 0·40 Å. Two I- ions lie on opposite sides with respect to the nickel atom along the 4-fold axis, at distances Ni...I(1) = 3·74 Å, Ni...I(2) = 6·64 Å. The orientation of the allylthiourea molecules is determined mainly by a hydrogen bond formed by one nitrogen (N(1)) with the iodine which is nearer to the nickel.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01200422
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  • 8
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of dithiobiuret (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 151-158 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of dithiobiuret (S2C2N3H5) has been determined and refined from 1020 intensities measured by counter techniques at room temperature. The full-matrix refinement, including anisotropic temperature factors for the non-hydrogen atoms and isotropic temperature factors for the hydrogen atoms, converged to a finalR of 0·033. The structure consists of almost planar molecules in thetrans configuration with essentially only van der Waals interactions between molecules. The two independent C-S distances are 1·702(3) and 1·673(3) Å. The internal C-N distances are 1·386(4) and 1·367(4) Å, whereas the external C-N distances are 1·331(4) and 1·309(4) Å. The unit cell parameters area = 4·081(1),b = 17·684(5),c = 8·222(3) Å and β = 100·56(2) °;Z = 4,D m =D c = 1·54 gcm−3; the space group isP21/c.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01275491
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  • 9
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of 3,5-bis(N,N-diethylimonium)-1,2,4-trithiolane-tetraiododi-μ-iododiinercurate(II) (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 183-188 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of 3,5-bis(N,N-diethylimonium)-1,2,4-trithiolane-tetraiododi-μ-iododimercurate(II), (S3C2N2(C2H5)4)Hg2I6, has been determined from a single-crystal X-ray diffraction study. The monoclinic unit cell, space groupP21/c, witha = 12·574(3),b = 15·777(4),c = 14·560(4) Å, and β = 90·83(4) °, contains four formula-units. Three-dimensional intensity data were collected on an automatic diffractometer. Atomic parameters were refined by full-matrix least-squares methods to a conventionalR value of 0·05 for 1380 independent non-zero reflexions. The structure consists of (3,5-bis(N,N-diethyl-imonium)-1,2,4-trithiolane)2+ and Hg2I 6 2− ions. The cation contains a five-membered ring, S-S-C-S-C, which can be formed by oxidation of dithiocarbamato and thiuramdisulfide complexes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01275494
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  • 10
    Electronic Resource
    Electronic Resource
    Structural studies of low-valent metal-fluorocarbon complexes (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 281-290 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of bis(triphenylphosphine)hexafluoroacetone nickel(0), (Ph3P)2 , has been determined. The crystals are monoclinic: space group P21/n, a=18·123(5), b=19·879(5), c=9·745(2) Å, β=93·46(2)° and Z=4. X-ray data were collected by counter methods using MoKα radiation, and least-squares refinement led toR = 0·087 for the 1406 independent reflexions for which ¦F0¦2 〉 2σ(¦F0¦2). In the complex, the hexafluoroacetone molecule is associated with the nickel atom by sideways coordination of the C=O group to form a three-membered ring in which the bond lengths are Ni-C, 1·89(2), Ni-O, 1·87(1) and C-O, 1·32(2) Å. The whole Ni, P, P, C, O coordination group forms an approximate plane with the two CF3 groups projecting on either side.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01246645
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  • 11
    Electronic Resource
    Electronic Resource
    Vibrational analysis of methanol (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 17-22 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Using the proper geometry of methanol, a 16-parameter valence force field has been calculated for CH3OH, CD3OH, CH3OD and CD3OD.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01198364
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  • 12
    Electronic Resource
    Electronic Resource
    Studies in molecular structure, symmetry and conformation VI. Crystal and molecular structure of 1-aminocyclopentane carboxylic acid monohydrate (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 53-66 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract 1-aminocyclopentane carboxylic acid monohydrate is monoclinic: space groupP21/c,a = 11·24,b = 6·27,c = 11·22 Å and β = 97·6 °. The crystal structure was solved by the symbolic addition method and refined to anR factor of 12·1%. The cyclopentane ring is disordered; one of the carbon atoms exists in two alternative sites, leading to two possible conformations both of which are of the envelope type.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01245860
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  • 13
    Electronic Resource
    Electronic Resource
    Crystal structure of 4,5-dinitronaphthalic anhydride (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 79-87 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of 4,5-dinitronaphthalic anhydride was determined in three dimensions. The molecule is not planar, the carbonyl oxygens being out of the plane of the naphthalene ring system by -0·29 and 0·26 Å. Electronic and infrared spectra seem to indicate that this deviation is not peculiar to the crystalline state. The compound crystallizes in space groupP21/c with unit cell dimensions ofa = 8·096,b = 8·813,c = 15·11 Å, and β = 92·47 °. The finalR index was 5·4%.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01245862
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  • 14
    Electronic Resource
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    Structure of a novel fluxional molecule: 1,2,3-trithia-[3]-ferrocenophane (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 107-114 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of 1,2,3-trithia-[3]-ferrocenophane has been determined from three-dimensional X-ray data collected by counter techniques. The molecule consists of two nearly parallel, eclipsed cyclopentadienyl rings linked by an S3 bridge. The material crystallizes in the monoclinic space groupP21/c with unit cell parametersa = 9·628(3),b = 9·347(4),c= 11·408(4) Å, β = 96·70(3) °. The structure was solved by standard techniques and the least-squares refinement converged to a conventionalR factor of 9·6 %.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01464791
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  • 15
    Electronic Resource
    Electronic Resource
    Crystal and molecular structure of bis(N,N-di-n-butyldithiocarbamato)copper(III) triiodide (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 189-196 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of bis(N,N-di-n-butyldithiocarbamato)-copper (III) triiodide, Cu(S2CN(C4H9)2)2 +I3 −, has been determined from a single-crystal X-ray diffraction study. The monoclinic unit cell, space groupP21/c,a = 14·026(6),b = 8·62(1),c = 25·015(9) Å, β = 95·35(5) °, contains four formulaentities. Three-dimensional intensity data were obtained from Weissenberg photographs. Atomic parameters were refined by full-matrix least-squares methods to a conventionalR value of 0·083 for 950 independent non-zero reflexions. The structure contains two symmetry-independent cations. In both cations, the copper atom is in planar coordination with four sulphur atoms, the mean Cu(III)-S bond length being 2·22(2) Å. Cu(III)-S distances are about 0·08 Å less than Cu(II)-S distances in comparable complexes.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01275495
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  • 16
    Electronic Resource
    Electronic Resource
    Precision neutron diffraction structure determination of protein and nucleic acid components. VIII: the crystal and molecular structure of the β-form of the amino acidl-glutamic acid (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 225-233 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract A neutron diffraction study of the β-form of L-glutamic acid, C5H9NO4, has been carried out. The structure is orthorhombic: space groupP212121,a= 5·159(5),b= 17·30(2),c= 6·948(7) Å andz = 4. Least-squares refinements based on 803 reflexions led to a final conventionalR value of 0·026, and bond lengths involving hydrogen atoms have been determined with an average precision of 0·004 Å. The molecule is in the zwitterion form, and no intramolecular hydrogen bonds have been found. The hydrogen atom involved in a strong hydrogen bond between two carboxyl groups in adjacent molecules (0 ... 0 distance 2·519(2) Å) is covalently bonded to the carboxyl group belonging to the side chain of the amino acid. This side chain is buckled with Cδ gauche to Cα with respect to the C β —C γ bond. The bond angles involving carbon atoms in the side chain are accordingly strained.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01246639
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  • 17
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    Crystal and molecular structure of 2-bromobenzo[b]indeno[1,2-e]pyran (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 243-250 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract 2-bromobenzo[b]indeno[1,2-e]pyran crystallizes in the monoclinic system: space groupP21/c,a = 7·508,b = 5·959,c= 26·172 Å, β = 92·55 °. The structure has been determined by the heavy-atom method and refined by full-matrix least squares toR = 0·072 for 1027 observed reflections. The molecule is non-planar; the maximum deviations from the best plane occur at both ends of the length of the molecule, which results in distortion of the central portion from the expected geometry. The closest approach of two molecules, those related by a 21 axis, is 3·5 Å.
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    URL: http://dx.doi.org/10.1007/BF01246641
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  • 18
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    Crystal and molecular structure of tricyclohexylphosphineethylidenenickel tricarbonyl: a reaction product of Ni(CO)4 and (C6H11)3P=(CH)CH3 (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 271-279 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The structure of tricyclohexylphosphineethylidenenickel tricarbonyl, (C6H11)3P(CH)CH3.Ni(CO)3, has been determined by direct methods from 5858 automatic diffractometer data, and refined anisotropically to a finalR value of 0·094 (including hydrogen atoms). The crystals are monoclinic, space group P21/n, with a=10·670(1), b=13·879(2), c=16·222(2) Å, β=91·80(1)° and z=4. The main feature of the structure determination is the confirmation of the predicted arrangement of the ligand with its bonding to nickel via the secondary carbon of ylid-ligand. This carbon and the nickel atoms show approximate tetrahedral geometry. There seems to be no direct interaction between phosphorus and nickel (closest approach distance is 3·30 Å). The nickel-carbon distance (2·10 Å) is longer than any other Ni-C(sp3) distance previously reported.
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    URL: http://dx.doi.org/10.1007/BF01246644
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  • 19
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    Crystal and molecular structure of triphenylphosphine (N,N-diethyldithiocarbamato)gold(I) (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 7-15 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of triphenylphosphine (N,N-diethyldithio-carbamato) gold(I), (C6H5)3PAuSSCN(C2H5)2, has been determined by three-dimensional X-ray methods. The compound crystallizes in the monoclinic space groupP21/c witha = 13·547(1),b = 12·277(1),c = 14·013(1) Å, β = 90·81(1) ° andZ = 4. Three-dimensional intensity data were collected on an automatic diffracto-meter. Atomic parameters were refined by full-matrix least-squares methods to a conventionalR value of 0·04 for 2318 non-zero observed reflexions. In this complex the diethyldithiocarbamate moiety acts as a monodentate ligand, the double-bond distance being 1·68(1) Å and the bond involving the sulphur atom that is coordinated to the gold atom being 1·75(1) Å. The gold atom is linearly coordinated, the angle being 175·7(1) ° and the and distances being 2·338(3) and 2·251(3) Å, respectively.
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    URL: http://dx.doi.org/10.1007/BF01198363
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  • 20
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    Crystal structure of 3-methylrhodaninecopper(I) iodide (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 23-29 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of the copper(I) complex has been determined by a three-dimensional X-ray analysis. The monoclinic unit cell, space groupP21/c,a = 4·195(1),b = 15·581(2),c = 13·885(2) Å and β = 114·9(1) °, contains four formula-units. Intensities were collected on an automatic diffractometer. The structural parameters were refined by full-matrix least-squares methods to a conventionalR value of 0·07 for 1809 non-zero observed reflexions. In this complex, the copper atom is in tetrahedral coordination with three iodine atoms and the sulphur atom of the thiocarbonyl group of the ligand. The iodine atom is coordinated with three copper atoms. The distances are 2·683(2), 2·627(2) and 2·665(2) Å. The distances between neighbouring copper atoms are 3·008(3) and 2·960(3) Å and the corresponding angles are 68·44(6) and 68·02(6) °, suggesting weak copper-copper interactions in this complex.
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    URL: http://dx.doi.org/10.1007/BF01198365
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  • 21
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    Crystal and molecular structure of calcium 2,4,6,8-cyclooctatetraene-1, 2-dicarboxylate dihydrate (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 41-51 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Calcium 2,4,6,8-cyclooctatetraene-1,2-dicarboxylate dihydrate, CaC8H6(COO)2. 2H2O, crystallizes in the triclinic space groupP¯1 (C i 1) with unit cell dimensions:a = 6·270(3),b = 7·767(4),c = 12·141(7) Å, α = 91·10(2), β = 100·21(2), γ = 99·76(2) °;V c = 572·64 Å3,Z = 2,D m = 1·520(9),D c = 1·544 g cm−3. The anion has an approximate 2-fold axis of symmetry to which bond lengths, angles and dihedral angles conform within experimental error. The cyclooctatetraene ring has a tub shape, similar to that found in other cyclooctatetraene structures, with its average bond lengths of 1·46 Å and 1·34 Å for single and double bonds respectively in good agreement with earlier values for similar molecules. The Ca2+ cation is coordinated by eight oxygen atoms (six carboxylate, two water) in a distorted tetragonal antiprism with distances ranging from 2·30 to 3·07 Å. All hydrogen atoms were located; the water hydrogens form a layer-like network of hydrogen bonds linking the water and carboxylate oxygens approximately perpendicular to the z axis. The distances range from 2·74 to 2·96 Å.
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    Crystal structure of 3-phenyl-7-bromoisoxazolo[4,5-d]pyridazin-4(5H)-one (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 89-97 
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    Notes: Abstract The crystal and molecular structure of 3-phenyl-7-bromoisoxazolo[4,5-d]-pyridazin-4(5H-one, C11H6BrN3O2, has been determined from two- and three-dimensional X-ray data and refined by Fourier and least-squares methods toR = 0·101 for 1187 observed reflexions. Crystals of 3-phenyl-7-bromoisoxazolo-[4, 5-d]pyridazin-4(5H)-one are monoclinic:a = 7·67,b = 6·84,c = 20·52 Å, β = 91·5 °,Z = 4, space groupP21/c. The benzene ring makes an angle of 4·5 ° with the plane of the isoxazole ring, and the other part of the molecule is slightly non-planar. The bond distances and angles compare well with those of other similar molecules. Two N-H...O hydrogen bonds join the two molecules related by a centre of symmetry. Close molecular packing is found in layers parallel to (100).
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    Crystal structure, absolute configuration and stereochemistry of nupharidine hydrobromide (1973)
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    Journal of chemical crystallography 3 (1973), S. 3-13 
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    Notes: Abstract An X-ray diffraction study of nupharidine hydrobromide has been carried out in order to obtain an unequivocal solution to the question of the N-oxide configuration. Nupharidine hydrobromide (C15H24BrNO2) crystals are orthorhombic, space groupP212121 withz = 4. The unit cell constants at 22 ± 3 ° area = 13·419(2),b = 13·668(4),c = 8·731(2) Å (CuKα1, λ = 1·54051 Å). Three-dimensional intensity data, to the limit 2θ = 145 ° for CuKα1, were measured on a GE XRD-490 automatic diffractometer equipped with Ni-Co balanced filters for monochromatization. The crystal structure was solved by the heavy-atom method and refined by least squares to anR of 0·06 for 1960 reflections. X-ray analysis clearly established that (a) the quinolizidine N-oxide system is built of twocis-fused chairs, (b) the methyl and the furan substituents occupy the equatorial position and (c) the absolute configuration indicated by the chemical methods is in agreement with the X-ray work. The stereochemical aspects of the Polonovski elimination reaction in the conversion of (+) nupharidine to Δ6-dehydrodeoxynupharidine has been studied in the light of these X-ray results.
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    Crystallographic and spectroscopic studies on ethylenediaminetetraacetic acid (edta) (1973)
    Springer
    Journal of chemical crystallography 3 (1973), S. 15-23 
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    Notes: Abstract β-ethylenediaminetetraacetic acid crystallizes in the monoclinic system:a = 13·273(4),b = 5·575(7),c = 16·110(6) Å, β = 96·26(3),Z = 4,C2/c. The structure has been determined by direct methods with CuKα diffractometer data, and refined by full-matrix least squares toR = 0·057 for 755 observed reflexions. The molecule exists in acis conformation and possesses two-fold symmetry, the diad axis passing through the central C—C bond. The nitrogen atom is protonated, and takes part in a bifurcated intramolecular hydrogen bond. A short (2·46 Å) hydrogen bond links the oxygen atoms of adjacent molecules.
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  • 25
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    Stereochemistry of benzophenone derivatives: crystal and molecular structure of 3,3′-dibromobenzophenone (1973)
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    Journal of chemical crystallography 3 (1973), S. 25-35 
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    Notes: Abstract The structure of 3,3′-dibromobenzophenone has been reinvestigated using new three-dimensional data. Crystals of 3,3′-dibromobenzophenone are orthorhombic:a = 4·05,b = 11·74,c = 24·80 Å,Z = 4, space groupPbcn. The structure has been refined by three-dimensional methods, including anisotropic full-matrix least squares, to anR index 0·104. The conformation of isolated molecules of benzophenone,pp′-dimethoxy benzophenone and 3,3′-dibromobenzophenone have been calculated by semi-empirical methods, and the results are compared with those obtained from X-ray crystallographic investigations on these compounds. It has been found that the calculated geometries of isolated molecules of benzophenone and its derivatives are different from those observed in the crystal structures of these compounds.
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  • 26
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    Crystal and molecular structure of chloro(2,2′,2″-terpyridine)palladium(II)chloride dihydrate, C15H15Cl2N3O2Pd (1973)
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    Journal of chemical crystallography 3 (1973), S. 47-54 
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    Notes: Abstract The crystal and molecular structure of chloro(2,2′,2″-terpyridine)palladium(II)-chloride dihydrate, C15H15Cl2N3O2Pd, has been determined by single crystal X-ray diffraction techniques. The crystals are orthorhombic: space groupPna21,a = 17·217(9),b = 14·026(8),c = 6·801(5) Å,Z = 4. Least-squares refinement of 2064 non-zero manually gathered diffractometer reflexions was carried out to a conventional unweightedR of 0·069. The molecule consists of a basically planar 4-coordinate [Pd(terpy)Cl]+ cation and a Cl− anion. The molecules are packed in a layer structure in which the average separation is about 3·4 Å, the closest approach being 3·13 Å between a palladium atom and one of the nitrogen atoms of a neighboring molecule. Bond distances are within acceptable limits of predicted values. Deviations from planarity in the coordinated terpyridine ligand are presumably due to its steric limitations and are similar to those found in other terpyridine complexes.
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  • 27
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    Crystal structure and absolute configuration of yohimbine hydrochloride, C21H27ClN2O3 (1973)
    Springer
    Journal of chemical crystallography 3 (1973), S. 37-45 
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    Notes: Abstract Yohimbine (C21H26N2O3) is an important indole alkaloid found in the Indian snake rootrauwolfia serpentina, and is very closely related to reserpine. Yohimbine hydrochloride (C21H27ClN2O3) is orthorhombic:P212121,a = 11·54,b = 24·88,c = 7·00 Å,Z = 4. X-ray diffraction data to a Bragg angle of 80 ° were collected on a G.E. diffractometer using CuKα radiation. The structure was solved by direct methods, and refined to a reliability index of 9·9 % by the block-diagonal least-squares method. Yohimbine has a ring system very similar to that of reserpine, though the conformations of the ringsC andD about the C—N bond are different in the two molecules. The absolute configuration of the molecule, determined by X-ray anomalous scattering, confirms the 3α, 15α, 20β configuration assigned earlier by conformational analysis.
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    Molecular structure of 4-dimethylaminodiphenyl sulphide (1973)
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    Journal of chemical crystallography 3 (1973), S. 65-68 
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  • 29
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    Crystal and molecular structure ofo-chlorobenzylidenemalononitrile (1973)
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    Journal of chemical crystallography 3 (1973), S. 55-64 
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    Notes: Abstract The crystal structure ofo-chlorobenzylidenemalononitrile, C10H5ClN2, has been determined by X-ray crystallographic analysis. The compound crystallizes in the monoclinic space groupP21/c, with unit cell dimensionsa = 3·971,b = 21·140,c = 10·747 Å, β = 95·29 °;Z = 4. The structure was solved by matching an assumed molecular shape to the near-origin peaks of a sharpened vector map, the detail being established by Fourier syntheses. Refinement by full-matrix least squares converged to an indexR of 0·097 for 1729 reflections from CuKα Weissenberg photographs. The molecular components, the phenyl and malononitrile groups, are individually planar but mutually tilted with a dihedral angle of 12·7 °. The deviation from planarity is related to steric hindrance between the malononitrile group and theortho-hydrogen of the phenyl ring.
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    ThePoranthera corymbosa alkaloids, I. Crystal and absolute molecular structure of porantherine hydrobromide (1973)
    Springer
    Journal of chemical crystallography 3 (1973), S. 79-86 
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    Notes: Abstract The alkaloid porantherine, C15H23N, has been isolated fromPoranthera corymbosa Brogn. (family Euphorbiaceae). It forms a stable hydrobromide which crystallizes in the orthorhombic space groupP212121, with cell dimensionsa=11·689,b = 15·190 andc = 7·721 Å. Its structure has been solved by the heavy-atom method and refined to anR of 0·063. The molecular skeleton has the form of a tertiary amine, with three fused six-membered rings centred on the nitrogen atom and a two-carbon atom bridge which holds the whole molecule rigid. The absolute configuration has been determined from the differences between Bijvoet pairs of reflexions.
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    Crystal structure of 5,5-dimethyl-2-p-bromophenylimino-Δ3-1,3,4-oxadiazoline (1973)
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    Journal of chemical crystallography 3 (1973), S. 71-78 
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    Notes: Abstract Oxidation of acetone-4-p-bromophenylsemicarbazone with lead tetraacetate yields only one isomer of 5,5-dimethyl-2-p-bromophenylimino-Δ3-1,3,4-oxadiazoline, C10H10BrN3O. Crystals of this compound are triclinic, space groupP¯1,a = 5·91(1),b = 9·52(1),c = 11·59(2) Å, α =114·1(1) °, β = 93·5(1) ° and γ = 108·8(1) °;z = 2 and the chemical composition is C10H10BrN3O. Of 2306 independent reflexions examined, 877 were strong enough to be measured with integrated precession photographs using MoKα radiation. The structure was refined using a full-matrix least-squares program to a finalR value of 0·064. The structure consists of planar phenyl and oxadiazoline rings, with a van der Waals interaction between a phenyl hydrogen atom and oxygen atom of the five member ring preventing the two rings from being co-planar; the H(13)-O(1) separation is 2·47 Å. TheZ-configuration of the product suggests a specific mechanism for the ring closure involving an organolead intermediate.
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    ThePoranthera corymbosa alkaloids, II. Molecular structure and absolute configuration of porantheridine hydrobromide (1973)
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    Journal of chemical crystallography 3 (1973), S. 87-93 
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    Notes: Abstract Crystals of the hydrobromide of the alkaloid designated porantheridine, C15H27NO, isolated from the plantPoranthera corymbosa Brogn. (family Euphorbiacaea), belong to the space groupP212121, with cell dimensionsa= 10·059,b = 16·704 andc = 9·629 Å. The crystal structure was solved by the heavy-atom method and refined with 624 reflexions to a residual of 0·078. The molecule consists of three six-membered rings fused on to a common central nitrogen atom; one ring contains an oxygen atom with ann-propyl group and a methyl group substituted on the vicinal carbon atoms. The rings have thechair conformation, two being fusedtrans to each other andcis to the third. The absolute configuration was determined using the anomalous scattering power of the bromine atom.
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    Crystallographic studies of dihalogeno-tetramethylethylenediamine complexes of zinc, cadmium and mercury. I: crystal and molecular structure of dichloro-(N,N,N′,N′-tetramethylethylenediamine)zinc(II) (1973)
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    Journal of chemical crystallography 3 (1973), S. 95-102 
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    Notes: Abstract The crystal structure of dichloro-(N,N,N′,N′-tetramethylethylenediamine)zinc(II), C6H16Cl2N2Zn, has been determined from 1684 reflexions measured on a Siemens four-circle diffractometer (A.E.D.) using the ω/2θ-scan technique and CuKα radiation. The crystals are monoclinic, space groupP21/c,a = 7·716(3),b = 13·335(9),c =11·545(5) Å, β = 105·59(6) ° andZ = 4. The structure was solved by Fourier methods, and refined by full-matrix least squares to a finalR (conventional) of 6·7 %. Anisotropic thermal parameters were evaluated for the non-hydrogen atoms, but the hydrogen atoms were assigned the equivalent isotropic thermal parameters of the carbon atoms to which they were bonded. The geometry around the zinc atom is distorted tetrahedral, with the Zn-Cl and Zn-N average bond lengths of 2·207(4) and 2·08(1) Å respectively.
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    Crystal structure of a spirophosphonium compound, C24H18ClN2P,CH3OH (1973)
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    Journal of chemical crystallography 3 (1973), S. 103-114 
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    Notes: Abstract 10,10′-(5H,5′H)-spirobiphenophosphazinium chloride is one of the few examples of a spirophosphonium salt reported in the literature. This compound crystallized in space groupP21/c witha = 12·293(7),b = 13·279(8),c = 17·56(1) Å, β = 130·43(3) ° andZ = 4. The finalR index was 0·057. The results of the X-ray analysis indicated that this phosphorus heterocycle may indeed possess aromatic character. This contention was supported in solution by a31 P nmr study.
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    Crystal and molecular structure of 2,5-dimethyl-3,4-diacetylfuran (1973)
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    Journal of chemical crystallography 3 (1973), S. 115-123 
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    Notes: Abstract The crystal and molecular structure of 2,5-dimethyl-3,4-diacetylfuran has been determined by direct methods using CuKα. photographic data. Refinement by full-matrix least-squares methods gave a finalR factor of 0·097. The crystals are monoclinic: space groupP21/c,a =14·92(2),b = 4·09(1),c =16·68(3) Å and β = 109·7(5) °;Z = 4. The furan ring of the molecule is planar, and the exocyclic atoms bound to the atoms of the ring lie close to the ring plane. The planes of the acetyl groups are tilted by 16 ° and 47 ° with respect to the ring plane. The exocyclic bond angles of this compound are significantly different from the equivalent angles in furan.
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    Crystal and molecular structure of 2,5-dimethyl-3,4-diacetylpyrrole (1973)
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    Journal of chemical crystallography 3 (1973), S. 127-137 
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    Notes: Abstract An X-ray crystallographic study of 2,5-dimethyl-3,4-diacetylpyrrole showed that the crystals are monoclinic, space groupP21/n,a = 10·01(3),b = 12·93(3),c = 7·41(2) Å and β = 91·5(5) °. The crystal structure was solved by direct methods and refined by least squares to a finalR factor of 0·13. The values determined for the bond distances and angles of the pyrrole ring are in good agreement with the values reported in the literature. However, there are significant changes in the exocyclic bond angles of the atoms of the ring. The planes of the acetyl groups are tilted with respect to the ring plane, forming dihedral angles of 22 ° and 40 °.
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    ThePoranthera corymbosa alkaloids. III. Molecular structure and absolute configuration of poranthericine hydrobromide (1973)
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    Journal of chemical crystallography 3 (1973), S. 139-146 
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    Notes: Abstract Crystals of the hydrobromide of poranthericine, C15H27NO, an alkaloid isolated from the plantPoranthera corymbosa Brogn. (family Euphorbiaceae) were found to belong to the orthorhombic space groupP212121, with unit cell dimensionsa = 12·761,b = 15·144 andc = 8·030 Å, andZ = 4. The structure was solved by the heavy-atom method and refined with 1276 reflections to a residual of 0·091 The molecule was found to consist of three saturated six-membered rings fused on to a common central nitrogen atom, with methyl, ethyl and hydroxyl groups attached to the periphery. All rings had thechair conformation and were fusedtrans to one another. The absolute configuration was determined using the anomalous scattering power of the bromine atom.
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    Studies in molecular structure, symmetry and conformation VII. Crystal structure of 4,4′-diaminodiphenylsulphide (1973)
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    Journal of chemical crystallography 3 (1973), S. 147-155 
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    Notes: Abstract The crystal structure of 4,4′-diaminodiphenylsulphide, C12H12N2S, has been determined by three-dimensional X-ray methods. The crystals are orthorhombic, with space-groupP212121,a = 9·874(6),b = 19·445(9),c = 5·876(6) andZ= 4. The structure was solved by the heavy-atom method and refined by full-matrix least squares to anR value of 0·074. The molecules are held together by hydrogen bonds of the N-H ⋯ N type, and form chains parallel to theb axis.
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    Crystal and molecular structure of bis-tetraphenylarsonium-tris-(cis-1,2-dicyano-1,2-ethylenedithiolato)Fe(IV) (1973)
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    Journal of chemical crystallography 3 (1973), S. 157-169 
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    Notes: Abstract The crystal structure of bis-tetraphenylarsonium-tris-(cis-1,2-dicyano-1,2-ethylenedithiolato)Fe(IV), [(C6H5)3As]2Fe[S2C2(CN)2]3, has been determined using 3154 independent, non-zero reflexions collected by counter techniques. The substance crystallizes in the monoclinic system: space groupI2/a,a = 20·153(8),b = 13·411(5),c = 21·497(8) Å and β = 95·28(8) °;D m = 1·41(2),D c = 1·43 g cm−3 andZ = 4. The structure consists of Ph4As+ cations in general positions and tris-(cis-1,2-dicyano-1,2-ethylenediothiolato)Fe(IV) anions on two-fold axes. Although the coordination around the arsenic atom is tetrahedral, the overall symmetry of the cation is 1 (C 1), probably because the phenyl rings are rotated to accommodate the requirements of packing. The coordination of the six sulphur atoms about the iron atom is trigonal antiprismatic, approximating closely to an octahedron: for any pair oftrans sulphur atoms, the S-Fe-S angle is about 171 °.
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    Crystal and molecular structure of 2β,3α-di(ethoxycarbonyl)-2,3,4aα,6,7,8aα-hexahydro-p-dioxino[2,3-e]-p-dioxin (Didox), C12H18O8 (1973)
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    Journal of chemical crystallography 3 (1973), S. 171-178 
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    Notes: Abstract Crystals of the title compound, C12H18O8, are orthorhombic:P212121,a = 7·260(5),b = 9·483(6),c = 20·199(6) Å,Z = 4. The structure has been solved from the Patterson synthesis, and refined to anR-factor of 8·4% by full-matrix least-squares methods. The 6-membered rings are each in thechair conformation and arecis-fused at the 4a, 8a ring-junction. The structure led to an explanation of an unusually large chemical shift in the nmr signal from one of the methylenic hydrogen atoms on C(7).
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    Crystal and molecular structure of bis(acetylacetonato) nickel(II)diethanol (1973)
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    Journal of chemical crystallography 3 (1973), S. 181-191 
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    Notes: Abstract The title compound, Ni(C5H7O2)2· (C2H5OH)2, crystallizes in the triclinic system with unit cell dimensionsa = 8·923,b = 5·283,c = 9·522 Å, α = 81·4, β = 106·1 and γ = 103·3 °;Z= 1, space groupP¯1. The structure was solved by Fourier methods, and the 1557 three-dimensional counter diffraction intensity data (CuKα) were used in a least-squares refinement to a conventional unweightedR of 0·053. The nickel atom is surrounded by the four oxygen atoms of the two acetylacetone ligands and the two oxygen atoms of the ethanol molecules, forming a tetragonally-distorted octahedron with acetylacetone oxygen atoms at 1·997 and 2·026 Å and ethanol oxygen atoms at 2·140 Å. Parallel molecules are linked into columns along theb-axis by hydrogen bonds between the ethanol oxygen atom of one molecule and an acetylacetone oxygen atom of a neighboring molecule.
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    Crystal and molecular structure of diglycollic acid (1973)
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    Journal of chemical crystallography 3 (1973), S. 193-199 
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    Notes: Abstract The crystal structure of diglycollic acid has been determined by X-ray diffraction techniques and refined by full-matrix least squares, with three-dimensional counter data. The crystals are monoclinic:C2/c,a = 9·708(4),b = 3·938(3),c = 15·685(6) Å, β = 112·01(3) °, andZ = 4. The finalR-factor for 673 observed reflections is 0·050. The carboxyl groups are related by a two-fold axis, parallel tob, passing through the central oxygen atom of the molecule. Polymeric chains of molecules are formed by hydrogen bonding. The intermolecular O—O separation is 2·668 Å, and is consistent with the observed infrared spectrum of solid diglycollic acid.
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    Crystal structure of Zn[Cl2Ti(C5H5)2]2·2C6H6 (1973)
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    Journal of chemical crystallography 3 (1973), S. 201-207 
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    Notes: Abstract The structure of crystals of the composition Zn[Cl2Ti(C5H5)2]2·2C6H6 has been determined from Patterson and Fourier syntheses of two projections, and refined toR = 0·117 by full-matrix three-dimensional least-squares methods. The crystals are orthorhombic:Pbcn,a = 18·45(5),b = 15·40(6),c = 11·35(3) Å,Z= 4. The complex consists of a central distorted ZnCl 4 2− tetrahedron linked along the Cl—Cl edges to two distorted TiCl2(C5H5)2 + tetrahedra in such a way that their centres are nearly collinear The two C6H6 molecules in the formulae unit may be regarded as benzene of crystallization.
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    Crystal structure of methyl β-D-hamameloside (1973)
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    Journal of chemical crystallography 3 (1973), S. 209-219 
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    Notes: Abstract The crystal structure of methyl β-D-hamameloside has been determined by direct methods. The trigonal crystals have the space groupR3. Referred to hexagonal axes, there are nine molecules in the non-primitive unit cell witha =b = 18·08(2),c = 7·22(2)Å. The molecule exists in the 1C-trans-chair conformation, with the mean C-C and C-O bond lengths being 1·531 and 1·428Å respectively. The mean value for the carbon bond angle is 110·2 °. The crystal structure is composed of columns of molecules hydrogen-bonded about 32 axes, and with van der Waals forces holding these columns together around the 31 and 3-fold axes.
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    Molecular and crystal structures of halopentaamminerhodium-(III) complexes, [Rh(NH3)5Cl]Cl2 and [Rh(NH3)5Br]Br2 (1973)
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    Journal of chemical crystallography 3 (1973), S. 235-245 
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    Notes: Abstract The crystal and molecular structures of the title compounds have been determined by three-dimensional single-crystal X-ray techniques. All crystallographic details are fully reported. The major chemical conclusion for the pair, [Rh(NH3)5Cl]Cl2 and [Rh(NH3)Br]Br2, is that neither Cl nor Br exert a static intramoleculartrans effect. Furthermore, the two halogens have the same static electronic structural effect on the [RhIII(NH3)5] fragment. The conclusions shed much light on spectroscopic, thermodynamic and kinetic data of other compounds.
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    Crystal and molecular structure of bis(tropolonato)-dioxo-(ethanol)uranium(vi) (1973)
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    Journal of chemical crystallography 3 (1973), S. 221-233 
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    Notes: Abstract Crystals of bis(tropolonato)-dioxo(ethanol)uranium(VI) are orthorhombic:a = 12·495(8),b = 8·817(7),c = 15·459(9) Å,Z = 4, space groupPnam. The structure was determined with MoKα diffractometer data by standard Patterson and Fourier methods, and was refined by full-matrix least-squares methods toR = 0·049 for 1289 observed reflexions. The coordination plane consists of the four tropolonato oxygen atoms and the oxygen from the ethanol ligand; the uranyl group is perpendicular to it. The molecule lies across the mirror plane, consistent with a boat conformation for the tropolone rings; the dihedral angle between the plane of tropolone ring and the coordination plane is 22·5 °. The deviations of the tropolonato oxygen atoms from the tropolonato plane are 0·08 Å (above) and 0·16 Å (below). It is almost certain that the ethyl group of the ethanol ligand does not lie in the symmetry plane; C(8) is about 0·3 Å on one side of this plane and C(9) is about the same distance on the other, within a satisfactory bonding scheme.
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    Crystal structure of the charge transfer complex 9-cyclohexyladenine-iodine (1973)
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    Journal of chemical crystallography 3 (1973), S. 249-258 
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    Notes: Abstract The crystal structure of the charge-transfer complex of iodine with 9-cyclohexyladenine, C11H15I2N5, has been determined, and refined by three-dimensional least-squares techniques. The crystals are monoclinic:P21/c,Z = 4,a = 9·1728(7),b = 12·289(1),c = 13·596(1) Å, β = 99·564 °(6). The finalR value for 3629 reflexions is 0·039. The iodine forms a charge-transfer bond with N(1) of the adeninering, with an N—I bond length of 2·520(3) Å. The I—I—N(1) arrangement is approximately linear (bond angle, 177·1 °). The I—I molecule makes an angle of 21·5 ° with the plane of the adenine ring.
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    Crystal structures of two forms of pentachloropyridine (1973)
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    Journal of chemical crystallography 3 (1973), S. 259-270 
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    Notes: Abstract Tetragonal and monoclinic forms of crystalline pentachloropyridine are described. Both forms may be regarded as layer structures. The basic layer common to the two structures has neighbouring molecules in the same orientation. The tetragonal form has a repeat unit of four layers, whereas the monoclinic form has a repeat unit of two layers. The packing of adjacent layers is essentially the same for both forms. Examples have been found in which the stacking sequences are interrupted, producing faults, twins and diphasic crystals.
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    Molecular properties of local anesthetics: crystal structure of 2-diethylaminoethyl-p-nitrobenzoate hydrochloride (1973)
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    Journal of chemical crystallography 3 (1973), S. 271-275 
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    Notes: Abstract The crystal structure of 2-diethylaminoethyl-p-nitrobenzoate hydrochloride (C13H18N2O4, HCl) been has determined from three-dimensional diffractometer data. A detailed discussion of the molecular structure is presented, together with a comparison to other similar local anesthetic structures.
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    Crystal and molecular structure of bicyclo[2,2,1]hept-5-ene-2,3-endo-dicarboxylic acid (1973)
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    Journal of chemical crystallography 3 (1973), S. 277-283 
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    Notes: Abstract The crystal and molecular structure of bicyclo[2,2,1]hept-5-ene-2,3-endo-dicarboxylic acid, C9H10O4, has been determined by single-crystal X-ray diffraction techniques. The crystals are monoclinic:P21/c,a = 11·009(5),b = 7·394(5),c = 10·479(5) Å, β = 98 ° 22′(3) andZ = 4. The least-squares refinement of 1826 diffractometer reflexions resulted in a conventionalR of 0·074. Bond distances and angles of the bicyclo [2,2, 1]hept-5-ene ring system agree well with other recently published structures of this type, including similar asymmetry of bond distances. Hydrogen bonding of the acid groups occurs between the molecules so as to form infinite chains in the direction of thea-axis. Large anisotropic thermal motions of the oxygen atoms of one carboxylic acid group are, presumably, the result of differences in hydrogen-bonding geometry.
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    Crystal and molecular structure of bicuculline (1973)
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    Journal of chemical crystallography 3 (1973), S. 299-307 
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    Notes: Abstract The crystal and molecular structure of the phthalide isoquinoline alkaloid bicuculline, C20H17NO6, has been determined by X-ray diffraction methods. The compound crystallizes in the orthorhombic space groupP212121 (No. 19) witha = 14·49,b = 10·90 andc = 10·43 Å. The atomic parameters were refined by least squares to give a conventionalR-factor of 0·0437 for 1557 symmetry independent reflections. The bicuculline molecule consists of two approximate planes of atoms with a dihedral angle of 14·3 ° between them. The two planes are joined by the bond . The torsion angle is 164·1 ° in the crystal, but in the liquid state there would be partial free rotation about the bond . The structure of bicuculline is of current pharmacological interest as it is a relatively selective antagonist of γ-aminobutyric acid at various sites of the nervous system.
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    Crystal and molecular structures of two polymeric organotin carboxylates, C5H12O2Sn and C5H9F3O2Sn (1973)
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    Journal of chemical crystallography 3 (1973), S. 285-297 
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    Notes: Abstract The crystal and molecular structures of trimethyltin(IV) acetate and trimethyltin(IV) trifluoroacetate have been determined from three-dimensional X-ray data collected by counter methods using MoKα radiation. Both compounds crystallize in the orthorhombic space groupPnma withZ = 4. The acetate hasa = 10·516,b = 8·013,c = 9·706 Å and the trifluoroacetate hasa = 10·567,b = 9·237,c = 9·985 Å. ConventionalR-factors for the two compounds following least squares refinement are, for the acetate, 0·018 (for 731 reflexions) and, for the trifluoroacetate, 0·055 (for 460 reflexions) respectively. The compounds are isostructural and are polymeric with tin atoms linked by carboxylate bridges which are exactly planar. The tin atoms are in five-fold trigonal bipyramidal coordination with the methyl groups in the basal plane and oxygen atoms at the apices. Sn-O interatomic distances are, for the acetate, 2·205(3) and 2·391(4) Å, and for the trifluoroacetate, 2·18(1) and 2·46(2) Å.
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    Normal vibrations and conformations of glycine and its oligomers (1973)
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    Journal of chemical crystallography 3 (1973), S. 309-321 
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    Notes: Abstract Normal vibration analysis of the mono-, di-, tri- and tetra-glycines has been carried out employing the Urey-Bradley force field. The results show that the oligomers possess the planar zig-zag structure of polyglycine-I in the solid state.
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    Bond order-bond length correlations for SN bonds in organic molecules (1973)
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    Journal of chemical crystallography 3 (1973), S. 331-336 
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    Notes: Abstract On the assumption that, in certain molecules, nitrogen does not use its lone pair electrons for bonding to sulphur, an S to N bond length-bond order correlation has been established using currently available crystal structure data.
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    X-ray analysis of the crystal structure of C22H26N4, an unexpected product from the reaction of EtMgBr with 2-methylquinoxaline (1973)
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    Journal of chemical crystallography 3 (1973), S. 323-327 
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    Crystal and molecular structure of diphenylthiosulphodiimide (1973)
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    Journal of chemical crystallography 3 (1973), S. 337-342 
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    Notes: Abstract The crystal and molecular structure of diphenylthiosulphodiimide, C12H10N2S3, has been solved by the symbolic addition procedure using three-dimensional CuKα diffractometer data. The system is monoclinic,a = 30·41(3),b = 5·601(5),c = 7·792(8) Å, β= 108·77(1) °, space groupC2/c andZ = 4. The structure was refined by full-matrix least-squares methods toR = 0·096 for 926 observed reflexions. All hydrogen positions have been determined. The molecule possesses a crystallographic diad axis through the central sulphur atom. The planes of the phenyl rings make an angle of 30·8 ° with the closely coplanar central five atoms.
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    Crystal structure of bis(morpholino)-disulphide (1973)
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    Journal of chemical crystallography 3 (1973), S. 343-348 
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    Notes: Abstract The crystal structure of bis(morpholino)-disulphide C8H16N2O2S2, has been solved by the symbolic addition procedure using three-dimensional CuKα diffractometer data. The system is monoclinic,a = 5·717(4),b = 8·880(7),c = 23·080(20) Å, β = 107·8(1) ° andZ = 4. The structure was refined by fullmatrix least-squares methods to a conventional, unweightedR of 0·039 for 1441 observed reflexions. All hydrogen positions have been determined. The molecule possesses a pseudo-diad axis, the morpholine rings being in the chair conformation. Bonds at nitrogen are distorted pyramidal with the attached sulphur equatorial.
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    Crystal structure of hexahydro-cis-(1-H,4a-H)-1-p-bromophenyl-1H,3H-pyrido[1,2-c][1,3]oxazine (1973)
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    Journal of chemical crystallography 3 (1973), S. 349-356 
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    Notes: Abstract The crystal and molecular structure of hexahydro-cis-(1-H,4a-H)-1-p-bromophenyl-1H,3H-pyrido[1,2-c][1,3]oxazine, (C14H18BrNO), has been determined from three-dimensional diffractometer data. The space group isP21/c; the unit cell has dimensionsa = 10·682(1),b = 21·606(2),c = 5·856(1) Å, β = 90·0 ° (at 20 °C) and contains four molecules. The structure has been refined to a residual (R) of 0·056 using least-squares methods on 1240 independent non-zero reflexions. The molecular geometry and conformation of the bicyclic ring is discussed.
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    Crystal structure of hexahydro-cis-(1-H,4a-H)-1-p-bromophenyl-1H,3H-pyrido[1,2-c][1,3]thiazine (1973)
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    Journal of chemical crystallography 3 (1973), S. 357-365 
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    Notes: Abstract The crystal and molecular structure of hexahydro-cis-(1-H,4a-H)-1-p-bromophenyl-1H,3H-pyrido[1,2-c][1,3]thiazine, (C14H18BrNS), has been determined from three-dimensional diffractometer data. The space group isI41/cd and the unit cell has dimensionsa = 22·906(4),b = 22·906(4),c = 10·646(2) Å withZ = 16. The structure has been refined to a residual of 0·065 using least-squares methods on 1235 independent non-zero reflexions. The molecular geometry and conformation of the bicyclic ring is discussed and compared with the related oxazine compound.
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    ThePoranthera corymbosa alkaloids IV: Crystal and absolute molecular structure of 4-methyl-6-(2′-benzoyloxypentyl)-quinolizidine (1973)
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    Journal of chemical crystallography 3 (1973), S. 367-375 
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    Notes: Abstract The alkaloid, 4-methyl-6-(2′-benzoyloxypentyl)-quinolizidme, C22H33NO2, which has been isolated from the plantPoranthera corymbosa Brogn. (family Euphorbiaceae), forms a stable hydrobromide which crystallizes in the orthorhombic space groupP2121 witha = 7·611,b = 31·007 andc = 9·453 Å. Its structure has been solved by the heavy-atom technique and refined to anR of 0·070. The molecule consists of two six-membered ringstrans-fused with methyl andn-pentyl side chains, a benzoate group being esterified to the latter. The absolute configuration has been determined from the differences between Bijvoet pairs of reflexions.
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    Substituted phenols as ligands III: Crystal and molecular structure of bis(4-formyl-2-methoxyphenolato)bis(pyridine)copper(II) monohydrate (1973)
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    Journal of chemical crystallography 3 (1973), S. 377-388 
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    Notes: Abstract Bis(4-formyl-2-methoxyphenolato)bis(pyridine)copper(II) monohydrate crystallizes in the triclinic system:a = 10·432,b = 9·342,c = 13·799 Å, α = 103·75, β = 100·53, γ = 100·81 °,Z = 2, space groupP¯1. The structure was determined by Fourier methods with Cukα diffractometer data, and refined by a combination of block-diagonal and full-matrix least squares toR = 0·068 for 2430 observed reflexions. The copper atoms occupy the special positions 0, 0, 0 and 0,1/2, 1/2; hence, both molecules are centrosymmetric. Both the methoxy and phenolic oxygen atoms of the phenolate ions coordinate to the metal. These, together with coordinated nitrogen atoms from the pyridine molecules, give the copper atoms a six-fold coordination. Hydrogen bonding between a water molecule and the phenolic oxygen atoms of adjacent molecules results in chains of molecules linked approximately along [011].
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    Comparison of the laser Raman and far-ir spectra of dibenzyl and poly-p-xylylene (1974)
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    Journal of chemical crystallography 4 (1974), S. 23-29 
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    Notes: Abstract The infrared and laser Raman spectra of dibenzyl and poly-p-xylylene in the 20–650 cm−1 region are compared with each other. New laser Raman data for poly-p-xylylene below 200 cm−1 have been obtained using an argon-ion laser (4880 Å) and photon counting detection techniques.
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    Crystal and molecular structure of bis(protonated thiamine) tetrachlorodioxouranium(VI) (1974)
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    Journal of chemical crystallography 4 (1974), S. 1-14 
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    Notes: Abstract The crystal and molecular structure of bis(protonated thiamine) tetrachlorodioxouranium(VI), [C12H18ClN4OS]2 UO2Cl4, has been determined from three-dimensional X-ray diffractometer data. The crystals are monoclinic:P21/n,a = 11.199,b = 6.968,c = 23.675 Å, β = 97.50°,Z = 2. The structure was determined by Fourier methods and refined by least squares toR = 0.062, using 1675 observed reflections. The structure contains octahedral [UO2 Cl4]2−ions with average U-Cl and U-O distances of 2.67(1) and 1.78(1) Å, respectively. The organic portion of the molecule resembles that of previously reported thiamine structures. The failure to find the hydrogen atoms no doubt prevented our determining either which nitrogen atom is protonated or, with certainty, the hydrogen-bonding distribution.
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    Crystal and molecular structure of 24,25-dibromolanost-8-en-3β-yl acetate ‘A’ (1974)
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    Journal of chemical crystallography 4 (1974), S. 31-42 
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    Notes: Abstract The crystal and molecular structure of the thermodynamically more stable isomer of 24,25-dibromolanost-8-en-3β-yl acetate, the ‘A’ form, has been solved by the heavy-atom method and refined by full-matrix least-squares methods to a finalR-value of 0.153 for 2354 reflections. The crystals are orthorhombic:P212121,a = 40.889,b = 9.990,c = 7.839Å,Z = 4. Some difficulties were encountered owing to both radiation damage and the unusual positions of the bromine atoms. The analysis shows the configuration at C(24) to be 24S, and the rest of the structure does not reveal any unexpected features.
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    Editorial note (1974)
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    Journal of chemical crystallography 4 (1974), S. i 
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    Isomer assignments in thep-dimethylaminoazoxybenzenes, and the crystal structure of β-p-dimethylaminoazoxybenzene (1974)
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    Journal of chemical crystallography 4 (1974), S. 187-191 
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    The Poranthera corymbosa alkaloids, II (1974)
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    Journal of chemical crystallography 4 (1974), S. I 
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    Proton magnetic resonance spectrum of phenylacetylene dissolved in a nematic phase (1974)
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    Journal of chemical crystallography 4 (1974), S. 193-198 
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    Notes: Abstract The proton magnetic resonance spectrum of phenylacetylene dissolved in a nematic phase has been recorded, and analysed in terms of dipolar coupling and chemical shifts. The spectrum is particularly well resolved, and accurate relative interproton distances are derived. The results have been compared with those of a previous study.
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    Crystal and molecular structure of the alkaloid papaverine hydrochloride (1974)
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    Journal of chemical crystallography 4 (1974), S. 213-225 
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    Notes: Abstract The crystal and molecular structure of the benzylisoquinoline alkaloid papaverine hydrochloride, C20H21NO4. HCl, has been determined with CuKα diffractometer data by direct methods. The compound crystallizes in the monoclinic space groupP21/c (No. 14) witha= 13.059(3),b = 15.620(3),c = 9.130(2) Å and β = 92.14(1) °. The structure was refined by full-matrix least-squares methods toR = 0.052 using all 2652 reflections. The nitrogen atoms is protonated and forms a strong hydrogen bond with the chloride ion, the N ... Cl distance being 3.01 Å. The isoquinoline ring is slightly non-planar but the benzene ring is planar within experimental error. The dihedral angle between the benzene ring and the best plane through the isoquinoline group is 109 °. The molecular structure of papaverine is of interest in gaining a better understanding of its pharmacological action on smooth muscle.
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    Crystal structure of 2,4-di-para-methoxyphenylcyclobutadiene-1,3-quinone (1974)
    Springer
    Journal of chemical crystallography 4 (1974), S. 199-212 
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    Notes: Abstract The crystal structure of 2,4-di-p-methoxyphenylcyclobutadiene-1,3-quinone has been been determined using three-dimensional X-ray data collected by means of a Picker FACS-1 four-circle diffractometer. The crystal used was one of four modifications of this compound, two low density (1.38 g cm−3) and two high density (1.54 g cm−3) forms, obtained by us, depending on crystallization conditions. The space group isP¯1, with unit cell dimensionsa = 3.89,b = 10.80,c = 9.03 Å, α = 77.88, β = 74.12, γ = 85.15 °D m = 1.38 g cm−3 andZ = 1. A least-squares refinement of the positional and anisotropic thermal parameters gave a finalR-value of 6.0% for 364 reflections and 121 variables. The zwitter-ionic nature of the molecule can be seen in both the partial delocalization of the bonds in the 4-membered ring (which is square-planar) and the bonds joining thep-phenylene and 4-membered rings. The nearly planarp-phenylene rings themselves are quinone-like in structure and are parallel, but not coplanar. The columnar packing of the molecules resembles that of graphite, and observed interplanar spacing is 3.64 Å.
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    Application of theB2,0 andB3,0 formulae to the structure determination of a photodimer ofo-distyrylbenzene, C44H36 (1974)
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    Journal of chemical crystallography 4 (1974), S. 227-242 
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    Notes: Abstract A simple application of theB3,0 formula is described. This formula is used mainly to avoid inconsistent Σ2-interactions in standard symbolic-addition or multiple-solution techniques. Computer time is reduced by a reflection selection procedure based upon the use of theB2,0 formula. The solution of a centrosymmetric structure is described. This compound, a photodimerization product ofo-distyrylbenzene, is 5,6,11,12-tetraphenyl-dibenzo[2–3,8–9] tricyclo[8,2,0,04,7] dodecadiene-2,8, C44H36. The compound crystallizes in the monoclinic space groupC2/c, with unit cell parametersa = 28.047,b = 9.504,c= 12.600 Å and β = 103.4 °. A rather poor set of data was collected by an automatic diffractometer. Structural parameters were refined by full-matrix least-squares methods to anR-value of 0.06 for 970 non-zero reflections. The molecule is situated on a twofold rotation axis. It containscis-, trans-, cis-substituted puckered cyclobutane rings. The dihedral angle between the benzo-groups is 61.5 °.
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    Crystal structure of dichlorobis(pyridine-1-oxide)copper(II) (1974)
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    Journal of chemical crystallography 4 (1974), S. 243-252 
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    Notes: Abstract The crystal and molecular structure of dichlorobis(pyridine-1-oxide) copper(II), C10H10N2O2Cl2Cu, has been determined from 3931 reflections measured on a Picker four-circle diffractometer, using the θ/2θ scan technique and MoKα radiation. The crystals are monoclinic, space groupP21/c,a = 6.900(4),b = 15.065(7),c = 12.065(5) Å, β = 97.00(4) ° andZ = 4. The structure was solved by Fourier methods and refined by full-matrix least-squares. The final conventionalR-factor was 0.033. The compound is dimeric, and the units of the dimer are held together by oxygen bridges. The coordination polyhedron for Cu is a tetragonal pyramid, with two bridging oxygens and two chlorines in the basal plane. The apical position is occupied by oxygen in the non-bridging ligand. The Cu−Cu distance in the dimer is 3.306(1) Å.
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    Editorial note (1974)
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    Journal of chemical crystallography 4 (1974), S. i 
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    Aza analogues of nucleic acid constituents II. Crystal structures of 8-aza-diaminopurine sulphate monohydrate and 8-azahypoxanthine dihydrate (1974)
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    Journal of chemical crystallography 4 (1974), S. 263-268 
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    Preparation, properties, and crystal structure of bis(acetylcholine)tetrabromodioxouranium(VI) (1974)
    Springer
    Journal of chemical crystallography 4 (1974), S. 253-262 
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    Notes: Abstract The compound bis(acetylcholine)tetrabromodioxouranium(VI), [C7H16-NO2]2 UO2 Br4, has been prepared and its physicochemical properties studied. No influence of the uranyl-bromide system on the muscarinic conformation of acetylcholine in the adduct was inferred on the basis of biological activity measurements. This lack of effect on the acetylcholine molecule by [UO2Br4]2− anion is confirmed by X-ray structure determination. The crystals are orthorhombic, space groupPnma,Z = 4,a =13.60(2),b = 20.94(3),c = 9.22(2) Å. The conventional discrepancy index is 0.087 for 1822 diffractometer data. Some disorder is observed in the acetylcholine molecule.
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    Crystal and molecular structure of 4-cyanopyridine-N-oxide (1974)
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    Journal of chemical crystallography 4 (1974), S. 305-311 
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    Notes: Abstract Crystals of 4-cyanopyridine-N-oxide crystallize in space groupP21/c (No. 14). There are four molecules per unit cell, witha = 7.88(2),b = 6.10(2),c =11.61(3) Å and β =101.4(4) °. Data for 838 unique reflections were recorded using the multiple-film technique and visually estimated intensities. A three-dimensional least-squares refinement of the structure was carried out to a final conventionalR of 0.098. It was found that the molecule was planar, as expected, and that the centrosymmetric pairs were stacked parallel to each other, as viewed down thea-axis. Bond distances and angles are in agreement with those from comparable molecules.
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    Crystallographic and spectroscopic studies on ethylenediaminetetraacetic acid (edta) III. Crystal and molecular structure of α-edta and infrared studies on α- and β-edta (1974)
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    Journal of chemical crystallography 4 (1974), S. 313-325 
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    Notes: Abstract α-Edta is monoclinic:C2/c,a= 11.812,b = 9.647,c = 12.970 Å, β = 113.23 ° andZ = 4. The structure has been determined by direct methods with CuKα diffractometer data, and refined by full-matrix least squares toR = 7.2% for 737 observed reflexions. The molecule exists as a zwitter ion in acis conformation, and possesses crystallographic two-fold symmetry. The nitrogen atom is protonated and takes part in hydrogen bonding. α-Edta is hydrated, in this specimen, refinement indicated a value of 0.39 H2O per molecule of edta. A short (2.47 Å) hydrogen bond links oxygen atoms in adjacent molecules. Infrared spectra are reported for both α-edta and β-edta; the results are discussed in terms of the crystal structures. The formulation of α-edta with 0.39 mole H2O is explained.
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    Crystal and molecular structure of diphenyl sulphone, 4,4′-difluorodiphenyl sulphone and 3,3′-dinitro-4,4′-difluorodiphenyl sulphone (1974)
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    Journal of chemical crystallography 4 (1974), S. 269-285 
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    Notes: Abstract The crystal and molecular structures of diphenyl sulphone (A), 4,4′-difluorodiphenyl sulphone (B) and 3,3′-dinitro-4,4′-difluorodiphenyl sulphone (C) have been determined from three-dimensional MoKα diffractometer data. Each molecule crystallizes in the monoclinic space groupP21/c with cell dimensionsa = 12.225(4),b = 7.830(2),c = 11.328(2) Å, β = 98 °19′(2);a = 8.255(3),b= 13.062(3),c = 10.135(2) Å, β = 99 ° 31′(2) anda = 14.736 (4),b = 8.145(2),c= 14.626(3) Å, β= 129°8′(2), respectively. The structures were solved by Patterson and Fourier techniques and refined by the method of least squares toR-factors of 3.8% over 1798 reflections, 6.3% over 1834 reflections and 5.4% over 2185 reflections forA,B andC, respectively. The dimensions of the sulphone group are similar in each molecule; the S—C bond lengths range from 1.764(3) to 1.775(3) Å, and the S—O bond lengths from 1.432(3) to 1.439(3) Å. The dihedral angles between the aromatic rings and the S—S—C planes lie between 72,6 and 88.9 °, compared with the value of 90 ° predicted for maximum conjugation between the sulphone group and the aromatic ring. Intermolecular H―O contacts of 2.37 Å suggest possible C—H—O type hydrogen bonds joining the molecules of 4,4′-difluorodiphenyl sulphone into dimers and the molecules of 3,3′-dinitro-4,4′-difluorodiphenyl sulphone into chains.
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    Crystal and molecular structure of 4,4′-dichlorodiphenyl sulphone, 4,4′-dibromodiphenyl sulphone and 4,4′-diiododiphenyl sulphone (1974)
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    Journal of chemical crystallography 4 (1974), S. 287-303 
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    Notes: Abstract The crystal and molecular structure of 4,4′-dichloro-diphenyl sulphone (A), 4,4′-dibromodiphenyl sulphone (B) and 4,4′-diiododiphenyl sulphone (C) have been determined from three-dimensional MoKα. diffractometer data. These structures are isomorphous in the monoclinic space groupI2/a, with four molecules per unit-cell. The cell dimensions ofA,B andC area = 20.216 (4),b = 5.004(1),c = 12.248(2) Å, β = 90 °34′(1);a = 20.813(10),b = 5.055(3),c = 12.421(9) Å, β = 92 °46′(2) anda = 19.762(8),b = 4.947(2),c = 14.480(5) Å, β =103 ° 18′(1), respectively. Least-squares refinements converged toR-factors of 6.0% over 925 reflections, 6.8% over 1273 reflections and 3.8% over 995 reflections forA,B andC, respectively. The S—O bond lengths are 1.432(3), 1.453(5) and 1.445(7) Å and the S—C bond lengths 1.766(4), 1.764(6) and 1.756(7) Å inA,B andC, respectively. The C—Cl, C—Br and H—-I bond lengths are 1.748(5), 1.905(6) and 2.103(7) Å, respectively. The dihedral angle between the plane of each aromatic ring and the C—S—C plane is 84.6 ° inA, 83.8 ° inB and 86.9 ° inC. Intermolecular Br―Br and I―I contacts of 3.65 and 3.90 Å are considerably shorter than the van der Waals contacts given by Pauling.
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    Diiodo-(N,N,N′,N′-tetramethylethylenediamine)zinc(II), C6H16I2N2Zn (1974)
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    Journal of chemical crystallography 4 (1974), S. 357-360 
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    Refinement of the crystal structure of acetylacetonatodicarbonylrhodium(I) (1974)
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    Journal of chemical crystallography 4 (1974), S. 411-418 
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    Notes: Abstract The structure of acetylacetonatodicarbonylrhodium(I), Rh(acac)(CO)2, has been refined from three-dimensional X-ray diffractometer data. The complex crystallises in the triclinic space groupP¯1 with two molecules in a unit cell of dimensionsa = 6.5189(5),b = 7.7614(8),c = 9.2049(12)Å, α = 106.04(1), β = 91.15(1), γ = 100.21(1) °. Full-matrix least-squares refinement, using 1456 independent reflections, has reachedR = 0.038. The rhodium atom has a square-planar coordination with two Rh-O(acac) distances of 2.040 and 2.044Å, and two Rh-C(carbonyl) distances both equal to 1.831Å, the O-Rh-O angle is 90.8 ° and the C-Rh-C angle is 88.9 °. All twelve non-hydrogen atoms are closely planar, with an average deviation of 0.003Å, and a maximum deviation of 0.006Å, from the least-squares plane through the molecule. A second non-crystallographic plane of symmetry bisects the molecule, which therefore has essentiallymm2 (C 2v ) point symmetry. The molecules stack in such a way that the rhodium atoms of neighbouring molecules occupy the two remaining pseudo-octahedral positions, with Rh...Rh distances of 3.253 and 3.271Å.
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    Further conformational aspects of the amino-acid histidine: crystal and molecular structure of histidine dihydrochloride (1974)
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    Journal of chemical crystallography 4 (1974), S. 419-432 
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    Notes: Abstract Histidine dihydrochloride crystallizes in the orthorhombic system, space groupP212121, with unit-cell dataa = 6.970(4),b = 16.165(7),c = 8.964(6)Å,V c = 1010.0Å3 andZ = 4. Intensities for 1360 independent reflections were collected on an automated diffractometer. The structure was solved by standard heavy-atom methods and refined by full-matrix least squares, based onF, to anR-value of 0.027. The final weightedR-value and goodness-of-fit are 0.029 and 1.9, respectively. The histidine residue exists in the crystal as the carboxylic acid with protonation of the primary amine nitrogen and the imidazole ring. The overall conformation of the molecule is extended, similar to that observed inL-histidine,DL-histidine hydrochloride dihydrate, and one of the two independent molecules in the structure ofL-N-acetylhistidine. There is an extensive array of hydrogen bonds formed in the crystal, which, presumedly, together with the observed electrostatic interactions, account for the adopted molecular conformation.
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    Normal coordinate treatment and assignment of fundamental vibrations of vinyl fluoride and the seven deuterovinyl fluorides (1971)
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    Journal of chemical crystallography 1 (1971), S. 177-187 
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    Notes: Abstract The results of a unified normal coordinate treatment for vinyl fluoride and the seven deuterated species are presented. Our calculation confirms the out-of-plane assignment of Scherer and Potts. For the in-plane vibrations, we have used a modified valence-force type of potential function and, on the basis of the results, we are presenting a satisfactory assignment for most of the fundamentals. Investigation of the liquid spectra is recommended to resolve the ambiguity of the remaining few undecided in-plane fundamentals.
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    Rubidium hydrogen glutarate and ammonium hydrogen glutarate: X-ray studies of quasi-isostructural crystals involving very short hydrogen bonds (1971)
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    Journal of chemical crystallography 1 (1971), S. 189-198 
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    Notes: Abstract Rubidium and ammonium hydrogen glutarates (M + −CO2.C3H6.CO2H) each crystallize with four molecules in orthorhombic unit cells of almost identical dimensions: (M = Rb)a = 18·55,b = 7·57,c = 5·29 Å; (M = NH4)a= 18·59,b= 7·56,c= 5· 27 Å. They have very similar structures, but they are not isomorphous: space groupsCmma (Rb) andPmaa (NH4). The crystal structures have been determined by three-dimensional X-ray analysis and refined with moderate precision. Both have infinite chains of glutarate residues, linked end-to-end by very short, symmetrical hydrogen bonds, with O···H···O = 2·40(2) (Rb) and O···H···O = 2·460(6) Å (NH4). In the Rb salt, the glutarate residue has strict, crystallographicm symmetry. The difference in the NH4 salt arises from small movements of the carbon and (especially) the oxygen atoms out of this symmetry plane. These are due to N-H···O bonding: two equivalent cations in the Rb salt, each making contact with eight oxygen atoms, become differentiated in the NH4 salt by linkage to different sets of four oxygens.
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    Studies in molecular structure, symmetry and conformation I (1971)
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    Journal of chemical crystallography 1 (1971), S. 199-212 
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    Notes: Abstract Crystals of 1-aminocyclooctanecarboxylic acid hydrobromide are orthorhombic, witha= 26·026,b=7·087,c= 6·149,Z= 4 and space groupP212121.The structure was solved in projections by direct methods and later refined with three-dimensional data using a full-matrix least-squares treatment. All hydrogen atoms were located from a difference Fourier and the finalRfactor for the 1128 observed reflections was 8·62 %. The molecules are held together by a series of hydrogen bonds in a three-dimensional network. A detailed discussion of the intramolecular and the intermolecular features of the structure is presented. The cyclooctane ring is found to exist in theboat-chair conformation.
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    Crystal and molecular structures of the orthorhombic and monoclinic isomers of catena-di-μ-chloro-semicarbazidecopper(II) (1971)
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    Journal of chemical crystallography 1 (1971), S. 245-251 
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    Notes: Abstract The crystal structures of two isomeric complex compounds of formula [Cu(Cl)2(NH2NHCONH2)] have been determined by X-ray diffraction methods. The orthorhombic isomer has space groupPna21 and unit cell constants:a = 6·91(1),b = 8·30(1),c = 10·24(1) Å;Z = 4. The monoclinic isomer has space groupP21/c and unit cell constants:a = 6·91(1),b = 8·30(1),c = 11·32(1) Å, β = 117·1(2)°;Z = 4. In both complexes coordination around copper is octahedral, with chains of coordination polyhedra along [100]. In the monoclinic compound, the two semicarbazide molecules, which are present in two adjacent octahedra along the chain, have the oxygen and nitrogen atoms in thetrans configuration, one with respect to the other, and are correlated by a centre of symmetry. In the orthorhombic compound, the two semicarbazide molecules are in thecis configuration and there is no centre of symmetry. In both compounds packing is determined by the NH···Cl and NH···O hydrogen bonds which join the chains together.
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    Crystal and molecular structures of the monoclinic and orthorhombic modifications ofo-bromophenylazocarbamide (1971)
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    Journal of chemical crystallography 1 (1971), S. 225-233 
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    Notes: Abstract The crystal and molecular structures of two polymorphs ofo-bromophenylazocarbamide (C7H6N3OBr) have been determined and refined by Fourier methods, using three-dimensional X-ray data collected at room temperature by photographic techniques. The unit cell parameters are, for the monoclinic modificationa = 25·20(1),b = 5·03(1),c = 14·01(1) Å, β = 105·5(1·0)°,Z = 8, space groupC2/c; for the orthorhombic modification,a= 14·02(1),b = 5·04(1),c = 24·32(3) Å,Z = 8, space groupPca21. In both polymorphs a rather large thermal effect is present, being greater for the orthorhombic phase. Corresponding bond distances and angles are equal in both structures to within 1σ. The double bond is virtually localized in theazo group, so that there is no conjugation between the bromophenyl and the carbamidic groups. NH···O hydrogen bonds link the molecules in ribbons, which are parallel in the monoclinic modification and mutually tilted (76·7 °) in the orthorhombic structure.
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    Studies in molecular structure, symmetry and conformation (1971)
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    Journal of chemical crystallography 1 (1971), S. 261-269 
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    Notes: Abstract 1-aminocyclohexane carboxylic acid hydrochloride crystallizes in the monoclinic space groupP21 with unit cell dimensionsa = 9·36,b = 6·40,c = 7·40 Å and β = 96·0 °. The structure has been solved bybeta synthesis and refined three-dimensionally to anR factor of 10·9% with 817 observed reflexions. The conformation of the cyclohexane ring is a slightly distorted chair.
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    Low frequency vibrations and molecular structure of (CH3)2NPF2 (1972)
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    Journal of chemical crystallography 2 (1972), S. 1-6 
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    Notes: Abstract The far infrared spectrum, from 33 to 500 cm−1, of (CH3)2NPF2 has been recorded in both the gaseous and solid states. The Raman spectrum of both the liquid and solid was also recorded. The three low frequency PF2 and three NC2 bending modes as well as the P-N torsion have been assigned. If these bending modes are sensitive to conformational changes, as found in previous studies, then the molecule exists in only one conformation in the gaseous, liquid and solid states for the temperature range −190 to 150 °C. A methyl torsion was assigned at 189 cm−1 and a barrier to internal rotation of 2·1 kcal/mole was calculated. This low barrier value is discussed in terms of a planar NC2 moiety.
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    Crystal and molecular structure of benzylidenemalononitrile (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 31-40 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Benzylidenemalononitrile, C10H6N2 crystallizes in the monoclinic space group,P21/c;a = 9·385,b = 3·976,c = 22·152 Å, β = 93·53 °,V c = 825·03 Å3,D m = 1·231,D c = 1·242 g cm−3,Z= 4. The structure was solved by fitting cojointly an assumed molecular shape to both the near-origin peaks of the sharpened vector map and the distribution in the Harker (U,1/2,W) section, followed by trial-and-error establishment of the γ coordinates. The structure was then refined by full-matrix least squares, reducingR to 0·090 for data comprising 1412 reflexions (0·086, omitting 373 unobserved) from room temperature CuKα Weissenberg photographs. Steric hindrance of the malononitrile group and a hydrogen atom in theortho position of the phenyl ring causes simultaneous expansion of the bond angles between the malononitrile group and the benzylidene group and rotations of these groups relative to each other. These constraints cause the two groups to be non-planar, the dihedral angle between their least-squares planes being 11·0 °.
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  • 91
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    Crystal structure of 2-cyano-2-[3-cyano-4-diethyl-amino-1H-quinolylidene-2]-N,N-diethylacetamide, C21H25N5O (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 67-77 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract Crystals of the title compound, C21H25N5O, are monoclinic: space groupP21/c,a = 12·680,b = 11·844,c = 13·550 Å, β = 104·13 °,Z = 4. The structure was determined with CuKα diffractometer data by direct methods and was refined by full-matrix least-squares methods toR = 0·076 for 2340 observed reflexions. All non-methyl hydrogen atom positions were determined. The hydrogen atom which is bonded to the ring nitrogen atom forms an intramolecular hydrogen bond with the carbonyl oxygen atom. Neither the six-membered homocyclic ring nor the six-membered heterocyclic ring is exactly planar. The molecular geometry and the detailed bond distances suggest that electron delocalization into the side chains is stabilized by the intramolecular hydrogen bond. This molecular structure determination has aided in the formulation of a reaction path for the 2∶1 addition of cyano ynamine to phenylisocyanate.
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    URL: http://dx.doi.org/10.1007/BF01245861
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  • 92
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    Pentacoordination in dibromo-N-2-methylthiophenyl-2′-pyridylmethyleneiminezinc (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 99-106 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal structure of dibromo-N-2-methylthiophenyl-2′-pyridylmethyleneiminezinc has been determined and refined by Fourier and least-squares methods toR = 0·058 using three-dimensional X-ray data collected at room-temperature on a single-crystal automated diffractometer. The crystals are triclinic (space groupP¯i), with two molecules in the unit cell of dimensions:a = 9·384(6),b = 11·587(7),c = 7·962(7) Å, α = 113·3(1), β = 104·3(1), γ = 92·7(1) °. The zinc atom is five-coordinated through two bromine atoms (Zn-Br=2.366, 2.398 Å), one sulphur atom (Zn-S=2.645 Å) and two nitrogen atoms (Zn-N=2.121, 2.150 Å) from the organic molecule, which behaves as a tridentate ligand. Packing is determined by normal van der Waals interactions.
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  • 93
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    Crystal and molecular structure of chlorotris(monomethylthiourea)silver(I) (1972)
    Springer
    Journal of chemical crystallography 2 (1972), S. 125-133 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of chlorotris(monomethylthiourea)silver(I) has been solved and refined by full-matrix least-squares methods to a finalR of 0·039 from 1150 reflections measured by counter techniques at ambient room temperature. The crystals are orthorhombic:Pmcn, a = 14·824(2),b = 8·524(1),c = 12·671(1) Å,Z = 4,D m = 1·68,D c = 1·72 gcm−3. The structure consists of independent, distorted tetrahedral Ag(I) moieties with only weak hydrogen bonds and/or van der Waals interactions between molecules. These molecules are packed in such a way that Ag, Cl and one entire monomethylthiourea ligand all lie in a crystallographic mirror plane, and the other two ligands are related by this mirror. This arrangement, plus the alternation of the Ag-Cl bond direction, leads to a non-polar sheet of Ag, Cl and monomethylthiourea groups with other monomethylthiourea groups protruding from either side of the sheet. Only N-H⋯Cl hydrogen bonds and van der Waals interactions exist between sheets. The Ag-S distance is somewhat long at 2·649(3) Å, as is one of the Ag-S distances at 2·665(3) Å. The other two Ag-S distances are 2·520(2) Å. The geometry of the complex makes it clear that the Ag-S bond is formed by donation of an electron pair from a sulfur sp2 orbital.
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    The Poranthera corymbosa alkaloids, I (1974)
    Springer
    Journal of chemical crystallography 4 (1974), S. I 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
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    URL: http://dx.doi.org/10.1007/BF01197914
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  • 95
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    Crystal and molecular structure of dichlorotetrakis(propanol-2) titanium (III) chloride, C12H32Cl3O4Ti (1974)
    Springer
    Journal of chemical crystallography 4 (1974), S. 327-334 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure of dichlorotetrakis(propanol-2)titanium (III) chloride, C12H32Cl3O4Ti, has been determined by X-ray methods. The complex crystallizes in the monoclinic system:a = 15.968(4),b = 11.610(5),c = 11.90(5) Å, β = 94.15(2) °, space groupC2/c andZ = 4. The positions of all non-hydrogen atoms have been refined by least squares to giveR = 0.126 for 1211 observed structure factors. The crystal structure consists of {TiCl2(HOCH(CH3)2)4}+ cations and Cl− anions. From the space-group symmetry, it follows that the complex cation has 2(C 2) symmetry. The 2 chlorine and 4 oxygen atoms of the inner coordination sphere are arranged in the form of a distorted octahedron around the central Ti atom. Two chlorine atoms, with the interatomic distance Ti—Cl of 2.32 Å, are in acis-conformation. The interatomic distances Ti—O, two oxygen atoms opposite to the chlorine atoms, are 2.10 Å. The pair oftrans-oriented oxygen atoms are at distances Ti—O= 2.09 Å. The Cl− ions occupy positions at symmetry centres. Each of them is in contact with four oxygen atoms, the paired Cl—O distances being 3.04 Å and 3.12 Å.
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    Introduction (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 2-2 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
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    URL: http://dx.doi.org/10.1007/BF01200913
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    Vibrational spectra oftrans-dichlorodiiodoethylene (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 33-41 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The infrared spectra oftrans-dichlorodiiodoethylene as a solid and in solution were recorded in the region 4000–25 cm−1. Raman spectra of the compound were obtained and semiquantitative polarization data were calculated. The mutual exclusion between the infrared and Raman frequencies are in agreement with the expectedC 2h (2/m) symmetry for this molecule. The fundamentals have been assigned and a normal coordinate analysis carried out. Thermodynamic functions and the root mean square amplitudes of vibration have been obtained.
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    URL: http://dx.doi.org/10.1007/BF01200917
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    Vibrational spectra and structure of organophosphorus compounds (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 43-54 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The infrared spectra of both CH3OPSClF and CD3OPSClF in the vapor phase have been recorded from 4000 to 33 cm−1. The Raman spectra of the liquids have been recorded and a temperature study of the CD3OPSClF spectrum has been completed. Two isomeric configurations are indicated from the low-temperature Raman spectra. The doublet due to the P=S stretching vibration has a separation of only 15 cm−1. From the variation in the relative intensity of the doublet, an energy difference of −450 cal/mol was obtained for the two isomers. The fundamental vibrations are assigned on the basis of the band positions and isotopic shift factors. The assignments are compared to those previously given for the CH3OPSCl2 and CH3OPSF2 molecules.
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    URL: http://dx.doi.org/10.1007/BF01200918
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  • 99
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    Crystal and molecular structure ofcis-dicarbonyltetraphosphinechromium(O), [(CO)2(PH3)4Cr] (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 69-74 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Notes: Abstract The crystal and molecular structure ofcis-dicarbonyltetraphosphinechromium(O), [(CO)2(PH3)4Cr] has been determined by X-ray diffraction methods. The compound crystallizes in the monoclinic system: space groupC2/c,a = 6·968(6),b = 11·98(1),c = 12·87(1) Å, β = 99·80(8) °,V= 1059(3) Å3,Z=4,D m = 1·534(5),D x = 1·531(5) gcm−3, diffraction symmetry 2/m. The structure was solved by conventional methods, and refined by least-squares techniques to an agreement factorR = 0·078. The chromium atoms lie on rotation diads, and thus the molecules must have at least the symmetry 2(C 2); they were found to have, within the limits of accuracy, the even higher symmetrymm2 (C 2v ). There are two distinct independent Cr-P distances in the molecule, the Cr-P bonds where phosphorus istrans to carbonyl [2·338(4) Å] being significantly longer than those where phosphorus istrans to phosphine [2·282(4) Å]. This difference may be attributed to a difference in the back-bonding capabilities of the two types of ligands.
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    URL: http://dx.doi.org/10.1007/BF01200921
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    Crystallographic computer programs for ICL 1900 series computers (1971)
    Springer
    Journal of chemical crystallography 1 (1971), S. 103-104 
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    ISSN: 1572-8854
    Source: Springer Online Journal Archives 1860-2000
    Topics: Geosciences , Physics
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF01200926
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