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1

Digitale Medien

Neutron diffraction study of the crystal structure of phenanthrene (1971)

Jones, D. W. ; Yerkess, J.

Springer

Journal of chemical crystallography 1 (1971), S. 17-23

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: 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).

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01200915

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2

Digitale Medien

Crystal structure of ethidium bromide (1971)

Subramanian, E. ; Trotter, James ; Bugg, Charles E.

Springer

Journal of chemical crystallography 1 (1971), S. 3-15

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01200914

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3

Digitale Medien

Crystal and molecular structure of bis(N,N-di-n-butyldithiocarbamato)-gold(III) bis(1,2-dicyanoethene-1,2-dithiolato)aurate(III) (1971)

Noordik, J. H. ; Beurskens, P. T.

Springer

Journal of chemical crystallography 1 (1971), S. 339-345

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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)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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01200809

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4

Digitale Medien

Crystal and molecular structure of morpholine biguanide hydrochloride (1971)

Handa, R. ; Saha, N. N.

Springer

Journal of chemical crystallography 1 (1971), S. 235-244

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01198535

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5

Digitale Medien

Crystal and molecular structure of bis(N,N-diethyldithiocarbamato)palladium(II) (1971)

Beurskens, P. T. ; Cras, J. A. ; Hummelink, Th. W. ; [weitere]

Springer

Journal of chemical crystallography 1 (1971), S. 253-257

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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-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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01198537

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6

Digitale Medien

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)

Kruger, G. J.

Springer

Journal of chemical crystallography 1 (1971), S. 271-276

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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 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 °.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01200420

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7

Digitale Medien

Crystal and molecular structure of tetrakis(N,N′-diallylthiourea)nickel(II) iodide (1971)

Chiesi, A. ; Mangia, A. ; Nardelli, M. ; [weitere]

Springer

Journal of chemical crystallography 1 (1971), S. 285-289

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ISSN: 1572-8854

Quelle: Springer Online Journal Archives 1860-2000

Thema: Geologie und Paläontologie , Physik

Notizen: 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.

Materialart: Digitale Medien

URL: http://dx.doi.org/10.1007/BF01200422

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8

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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9

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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10

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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