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1

Digitale Medien

Crystal and molecular structure of dithiobiuret (1972)

Spofford, W. A. ; Amma, E. L.

Springer

Journal of chemical crystallography 2 (1972), S. 151-158

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01275491

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2

Digitale Medien

Crystal and molecular structure of 3,5-bis(N,N-diethylimonium)-1,2,4-trithiolane-tetraiododi-μ-iododiinercurate(II) (1972)

Beurskens, P. T. ; Bosman, W. P. J. H. ; Cras, J. A.

Springer

Journal of chemical crystallography 2 (1972), S. 183-188

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01275494

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3

Digitale Medien

Structural studies of low-valent metal-fluorocarbon complexes (1972)

Countryman, Rachel ; Penfold, B. R.

Springer

Journal of chemical crystallography 2 (1972), S. 281-290

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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(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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01246645

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4

Digitale Medien

Vibrational analysis of methanol (1972)

Arbouw-van der Veen, H. M. R. ; Leyte, J. C.

Springer

Journal of chemical crystallography 2 (1972), S. 17-22

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: Abstract Using the proper geometry of methanol, a 16-parameter valence force field has been calculated for CH3OH, CD3OH, CH3OD and CD3OD.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01198364

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5

Digitale Medien

Studies in molecular structure, symmetry and conformation VI. Crystal and molecular structure of 1-aminocyclopentane carboxylic acid monohydrate (1972)

Mallikarjunan, M. ; Chacko, K. K. ; Zand, R.

Springer

Journal of chemical crystallography 2 (1972), S. 53-66

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01245860

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6

Digitale Medien

Crystal structure of 4,5-dinitronaphthalic anhydride (1972)

Bordner, Jon ; Jones, Louis A.

Springer

Journal of chemical crystallography 2 (1972), S. 79-87

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: 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%.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01245862

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7

Digitale Medien

Structure of a novel fluxional molecule: 1,2,3-trithia-[3]-ferrocenophane (1972)

Davis, Betty R. ; Bernal, Ivan

Springer

Journal of chemical crystallography 2 (1972), S. 107-114

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: 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 %.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01464791

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8

Digitale Medien

Crystal and molecular structure of bis(N,N-di-n-butyldithiocarbamato)copper(III) triiodide (1972)

Wijnhoven, J. G. ; Hark, Th. E. M. ; Beurskens, P. T.

Springer

Journal of chemical crystallography 2 (1972), S. 189-196

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01275495

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9

Digitale Medien

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)

Lehmann, Mogens S. ; Koetzle, Thomas F. ; Hamilton, Walter C.

Springer

Journal of chemical crystallography 2 (1972), S. 225-233

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01246639

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10

Digitale Medien

Crystal and molecular structure of 2-bromobenzo[b]indeno[1,2-e]pyran (1972)

Ladd, M. F. C. ; Povey, D. C.

Springer

Journal of chemical crystallography 2 (1972), S. 243-250

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01246641

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