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1

Digitale Medien

Analysis of the molecular conformation and rotational disorder in crystalline ferrocene and nickelocene (1985)

Levendis, Demetrius C. ; Boeyens, Jan C. A.

Springer

Journal of chemical crystallography 15 (1985), S. 1-17

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract Ferrocene and nickelocene have pseudo-isomorphous structures at room temperature but only ferrocene undergoes a second-order phase transformation on cooling. Calculation and analysis of appropriate lattice-energy surfaces as a function of concerted ring rotation showed that ferrocene has a disordered structure at room temperature different from nickelocene which exhibits a single minimum in the lattice-energy function. The results readily suggest a mechanism for the ferrocene phase transformation. The correct low-temperature structure is predicted only after taking intramolecular interactions into account.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01185712

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2

Digitale Medien

Structure of (1,2-diaminoethane) (1-[[2-[(2-aminoethyl)imino]propyl]thio]-2-propanone)nickel(II) nitrate (1985)

Ladd, M. F. C. ; Larkworthy, L. F. ; Leonard, G. A. ; [weitere]

Springer

Journal of chemical crystallography 15 (1985), S. 19-27

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract A single crystal X-ray investigation of the purple nickel (II) complex Ni[L(en)](NO3)2, produced by condensation of 1,2-diaminoethane (en) with the thiodiketone S(CH2COCH3)2 in the presence of nickel (II) nitrate (L is NH2(CH2)2N=C(CH3)CH2SCH2COCH3), shows that the metal ions are six coordinate. The new ligand L is tetradentate, with the N,N and S donor atoms arranged meridionally, and the coordination shell completed by the carbonyl oxygen atom of L and the nitrogen atoms of 1,2-diaminoethane. Metal-ligand bond distances are Ni-N: 2.08 av. (en), 2.10 and 2.05 (NH2 and N=C respectively of L); Ni-O, 2.16; Ni-S, 2.45 Å. There is considerable angular distortion from regular octahedral values of the bond angles at nickel. The crystals are monoclinic,P21/c (No. 14),a=12.433(2),b=11.709(1),c=13.150(2) Å,β=103.93(1)°,V c=1858.2(4) Å3. The structure was solved by the heavy-atom method and refined by full-matrix least squares to anR value of 0.055 for 3633 reflections.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01185713

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3

Digitale Medien

Crystal structure of bis(potassium hydrogenl-malate)·malic acid, 2[K+(C4H5O5)]·C4H6O5 (1985)

Havere, W. K. L. ; Beurskens, Paul T. ; Lenstra, A. T. H.

Springer

Journal of chemical crystallography 15 (1985), S. 45-52

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract The crystal structure of bis(potassium hydrogenl-malate)·malic acid, 2[K+(C4H5O5)−]·C4H6O5, has been determined: C12H16K2O15, M r =1913.9, orthorhombic, space groupP212121 a=7.719(5),b=7.916(5),c=29.863(20) Å,V c=1824.7 Å3,Z=4. The structure was determined by a new application of theDirdif procedure using MoKα automatic diffractometer X-ray data, and refined by full-matrix least squares toR=0.059 for 962 reflections. A question on space-group assignment and composition was resolved only after the structure had been determined. The conformation of the central carbon skeleton of all three crystallographic independent malate moieties isanti. The potassium ions are coordinated by eight oxygen atoms, forming face-sharing distorted square antiprisms.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01185716

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4

Digitale Medien

Studies of systemic acylanilide fungicides. Part I. Crystal structure and molecular conformation ofdl-methyl-N-(2,6-dimethylphenyl)-N-(2-methoxyacetyl) alaninate (1985)

Bart, J. C. J. ; Scordamaglia, R. ; Calcaterra, M.

Springer

Journal of chemical crystallography 15 (1985), S. 61-71

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract The crystal structure of metalaxyl (C15H21NO4) was determined by three-dimensional X-ray analysis from diffractometer data. The crystals are monoclinic,P21/c,a=7.851(3) Å,b=13.119(10) Å,c=15.107(7) Å,β=101.71(6)°,Z=4,D x=1.218 g cm−3, μ (MoKa)=0.095 mm−1. FinalR=0.079 for 1203 observed reflections. The dimethylphenyl ring is almost perpendicular to the amidic plane of the molecule.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01185718

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5

Digitale Medien

3′-phenyl dispiro(fluorene-9,4′-[1,2]thiazole-5′,9″-fluorene)-1′,1′-dioxide (1985)

Haltiwanger, R. C. ; Havere, W. K. L. ; Beurskens, P. T. ; [weitere]

Springer

Journal of chemical crystallography 15 (1985), S. 89-94

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01185720

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6

Digitale Medien

Conformations of saturated and unsaturated δ-lactone rings (1985)

Thomas, S. A.

Springer

Journal of chemical crystallography 15 (1985), S. 115-131

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract The various conformations of δ-lactone rings are described and parametrized.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01181800

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7

Digitale Medien

Crystal structure of methylgermanium triiodide (1985)

Chadha, R. K. ; Drake, John E. ; Neo, Mary K. H.

Springer

Journal of chemical crystallography 15 (1985), S. 39-43

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract The structure of MeGeI3 is orthorhombic with space groupPnma,a=6.374(3),b=10.412(4),c=12.683(4) Å, andz=4. It has been solved by direct methods and refined by full-matrix least-squares techniques to a conventionalR factor of 0.0791 for 653 unique reflections. The crystal structure contains discrete molecules with mirror symmetry which are separated by normal van der Waals distances. The mean Ge-I distance is 2.500(2) Å.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01185715

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8

Digitale Medien

An oxovanadium(IV) complex containing a pentacoordinate Schiff-base ligand: synthesis and crystal and molecular structure of N,N′-(3,3′-dipropylamine)bis (3-methoxysalicylideneiminato)oxovanadium(IV) dihydrate (1985)

Alyea, Elmer C. ; Dee, Terence D. ; Ferguson, George

Springer

Journal of chemical crystallography 15 (1985), S. 29-38

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract Crystals ofN,N′-(3,3′-dipropylamine)bis(3-methoxysalicylideneiminato) oxovanadium(IV) dihydrate are monoclinic, space groupP21/n (No. 14) with four molecules in the unit cell of dimensionsa=8.667(4),b=20.617(4),c=12.744(3) Å,β=91.48(3)°. The structure was solved by the heavy-atom method and refined by block diagonal least-squares calculations with anisotropic thermal parameters for nonhydrogen atoms.R=0.038 for 1457 reflections withI〉3σ(I). This structure is the first reported for an oxovanadium(IV) complex involving complexation of a pentacoordinate Schiff-base ligand. The coordination polyhedron is based on a distorted octahedron. Three nitrogen and one oxygen atom from the ligand form an equatorial plane around vanadium with V-N(1) 2.096(4), V-N(2) 2.180(4), V-N(3) 2.088(4), V-O(2) 1.961(3) Å, and octahedral coordination is completed by the vanadyl oxygen [V-O(1) 1.617(3) Å] and the remaining ligand oxygen [V-O(3) 2,098(3) Å]. The relatively long V-O(1) distance correlates well with the low value ofv(V=O) of 919 cm−1. The molecules of the complex are linked by water molecules of crystallization to form infinite hydrogen-bonded chains parallel toa.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01185714

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9

Digitale Medien

The structures of three trimethylarsine-boron trihalide adducts: (CH3)3AsBCl3, (CH3)3AsBBr3, and (CH3)3AsBI3 (1985)

Chadha, Raj K. ; Chehayber, Jaafar M. ; Drake, John E.

Springer

Journal of chemical crystallography 15 (1985), S. 53-60

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract An X-ray structure analysis of three trimethylarsine-boron trihalide adducts has been undertaken. Crystals of (CH3)3AsBCl3 and (CH3)3AsBBr3 are monoclinic with space groupP21/m (No. 11) withZ=2 while those of (CH3)3AsBI3 are orthorhombic with space groupPnma (No. 62) withZ=4. For (CH3)3AsBCl3,a=6.497(3) Å,b=10.735(3) Å,c=7.070(2) Å,β=111.8(3)°,V=458.4(3) Å3,R=0.0343. For (CH3)3AsBBr3,a=6.672(4) Å,b=11.135(7) Å,c=7.199(4) Å,β=111.5(1)°,V=497.7(5) Å3,R=0.0434. For (CH3)3ÅsBI3,a=13.113(7) Å,b=11.733(5) Å,c=7.387(3) Å,V=1136.5(5) Å3,R=0.0329. The As-B bond lengths are 2.065(6), 2.04(1), and 2.03(1) Å, respectively, for the chloride, bromide, and iodide. These and other structural parameters are discussed with reference to previous predictions based on vibrational spectra and previous structural studies on the trimethyl-phosphine and trimethylamine adducts.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01185717

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10

Digitale Medien

Crystal and molecular structure of 3,6-dihydro-4,5-dimethyl-2-[2-(methoxymethyl)pyrrolydinesulfonyl]-2-phenyl-2H-thiapyran-1-oxide, C19H27NO4S2 (1985)

Haltiwanger, R. C. ; Beurskens, P. T. ; Porskamp, P. A. T. W. ; [weitere]

Springer

Journal of chemical crystallography 15 (1985), S. 109-113

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract The crystal structure of a dihydrothiapyranS-oxide was determined from single-crystal diffractometer data, C19H27NO4S2, MoKα radiation: orthorhombic, space groupP212121, usinga=8.9604(10),b=13.5928(15),c=16.5621(19) Å,z=4. The molecule has theE-geometry, and the absolute configuration isR at C1 andS at S1.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01181799

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