The crystal and molecular structure of cis-dichloro(2,2′-o-phenylenebisbenzothiazole)copper(II)

1979 ◽  
Vol 57 (11) ◽  
pp. 1368-1371 ◽  
Author(s):  
Richard G. Ball ◽  
James Trotter
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Coordination Geometry ◽  
Full Matrix ◽  
X Ray ◽  
Square Planar ◽  
The Mean ◽  
Final Agreement ◽  
Cl Atoms ◽  
Least Squares Techniques

The molecular structure of cis-dichloro(2,2′-o-phenylenebisbenzothiazole)copper(II) has been determined by single crystal X-ray diffractometry. The crystal is monoclinic, P21/n, a = 8.408(1), b = 15.819(1), c = 14.229(2) Å, β = 93.19(1)°, and Z = 4. The structure has been refined by full-matrix least-squares techniques on F, using 3316 unique reflections for which F2 > 3σ(F2), to a final agreement factor of 0.028. The complex adopts an approximately square planar coordination geometry with the Cu bound to two cis Cl atoms and the N atoms of the chelating benzothiazole ligand. The mean Cu—N and Cu—Cl distances are 2.016(6) and 2.217(6) Å, respectively.

Complexes of dodecamethylcyclohexaphosphazene with palladium(II) chloride and platinum(II) chloride. Crystal and molecular structure of cis-dichloro[η2-dodecamethylcyclohexaphosphazene (N,N′)] palladium(II) sesquihydrate

1981 ◽  
Vol 59 (16) ◽  
pp. 2429-2434 ◽  
Author(s):  
Norman L. Paddock ◽  
T. N. Ranganathan ◽  
Steven J. Rettig ◽  
Rajendra D. Sharma ◽  
James Trotter
Keyword(s):  
Molecular Structure ◽  
Bond Order ◽  
Nmr Spectra ◽  
Crystal And Molecular Structure ◽  
Model Calculations ◽  
Full Matrix ◽  
X Ray ◽  
Square Planar ◽  
The Mean ◽  
C Nmr

Dodecamethylcyclohexaphosphazene N6P6Me12, 1, forms 1:1 complexes with palladium(II) chloride, 2, and platinum(II) chloride, 3. Their 31P, 1H, and 13C nmr spectra show them to be rigid molecules in solution, with an approximate plane of symmetry. Crystals of 2 are orthorhombic, a = 17.4030(3), b = 15.4897(5), c = 10.7417(2) Å, Z = 4, space group P21212. The structure was determined from diffractometer X-ray data and refined by full-matrix least-squares methods to R = 0.031 for 3545 reflections with I ≥ 3σ(I). The metal atom has square planar coordination, and forms 6- and 10-membered chelate rings with the phosphazene ligand. The mean P—N bond length is 1.609 Å; the variation of bond lengths within the ring is consistent with model calculations of changes in bond order arising from the localization of bonding electrons.

Synthesis and Crystal and Molecular Structure of trans-Dichloro(ethanedial dioximato(1—)-N,N')(ethanedial dioxime-N,N')rhodium(III)

1989 ◽  
Vol 44 (1) ◽  
pp. 5-8
Author(s):  
Michel Mégnamisi-Bélombé
Keyword(s):  
Molecular Structure ◽  
Crystal Structure ◽  
Room Temperature ◽  
Crystal And Molecular Structure ◽  
Crystallographic Direction ◽  
Monoclinic Space Group ◽  
Coordination Geometry ◽  
X Ray Diffraction ◽  
X Ray ◽  
Cl Atoms

Abstract trans-Dichloro(ethanedial-dioximato)(ethanediaI-dioxime)rhodium (III), RhCl2(GH)(GH2), has been synthesized and its structure determined by single crystal X-ray diffraction at room temperature. C4H7Cl2N4O4Rh, Mr = 348.94. monoclinic space group P21/ɑ; a = 10.543(3), b = 8.363(2), c = 11.512(3)Å ; β = 92.79(2)°; V = 1024Å3; Z = 4; Dc = 2.26 Mg m-3. Final Rw = 0.075 for 2035 reflections and 139 parameters. The coordination geometry around Rh is a dis­torted (4+2) octahedron, with four chelating N atoms lying in the equatorial plane and the two Cl atoms in the apical positions. The H atoms of the oxime groups are involved in relatively weak intramolecular O-H-O bridgings, as well as in very strong intermolecular bridgings which extend throughout the crystal structure and propagate nearly parallel to the [101] crystallographic direction.

The Crystal and Molecular Structure of 3-Chloro-3-deoxy-1,2;5,6-di-O-isopropylidene-β-D-idose

1972 ◽  
Vol 50 (1) ◽  
pp. 93-98 ◽  
Author(s):  
F. W. B. Einstein ◽  
K. N. Slessor
Keyword(s):  
Molecular Structure ◽  
Furan Ring ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Orthorhombic Space Group ◽  
X Ray ◽  
R Factor ◽  
A Cell ◽  
The Mean ◽  
Least Squares Techniques

The crystal and molecular structure of 3-chloro-3-deoxy-1,2;5,6-di-O-isopropylidene-β-D-idose has been determined from three dimensional X-ray data collected by counter methods. The structure was refined by full-matrix least-squares techniques to a conventional R factor of 5.7% for the 817 observed reflections. The compound crystallizes in the orthorhombic space group P212121 with four molecules in a cell of dimensions a = 9.744(6), b = 26.76(2), c = 5.403(3) Å.The structure analysis has served to confirm the site of halogenation and that it occurs stereospecifically. The conformation of the furan ring is an envelope arrangement with C(4) displaced from the mean plane.

Crystal and molecular structure of 4α-t-Butylcyclohexane-1β,2β-diol

1972 ◽  
Vol 25 (10) ◽  
pp. 2117 ◽  
Author(s):  
MD Brice ◽  
BR Penfold ◽  
WT Robinson
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Chair Conformation ◽  
Intensity Data ◽  
X Ray Diffraction ◽  
Triclinic Space Group ◽  
Full Matrix ◽  
X Ray ◽  
R Factor ◽  
Least Squares Techniques

The crystal and molecular structure of 4α-t-butylcyclohexane-1β,2,β-diol, C10H20O2, has been determined by X-ray diffraction methods. The compound crystallizes in the triclinic space group Pi with 4 molecules in a unit cell of dimensions a = 12.268, b = 15.921, c = 6.322�, α = 82.53, β = 114.45, γ = 111.13�. The intensity data were measured by counter methods using Cu Kα radiation; the structure was solved by means of the tangent formula, and was refined using full matrix least-squares techniques to a final R-factor of 0.063 for 1199 reflections. The crystal structure consists of two sets of crystallographically non-equivalent molecules hydrogen-bonded to form discrete chains parallel to the c axis. The cyclohexane rings are in the chair conformation.

The crystal and molecular structure of zinc(II) monoglycerolate

1983 ◽  
Vol 36 (6) ◽  
pp. 1249 ◽  
Author(s):  
TW Hambley ◽  
MR Snow
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Crystallographic Analysis ◽  
Monoclinic Space Group ◽  
Solid Complex ◽  
Full Matrix ◽  
X Ray ◽  
R Factor ◽  
Hydrophobic Nature ◽  
Least Squares Techniques

An X-ray crystallographic analysis of zinc(II) monoglycerolate has been carried out. The crystals are monoclinic, space group P21/c with a 8.110(1), b 6.404(1), c 8.714(2)� β 93.44(1)�. The structure was refined by full-matrix least-squares techniques to an R factor (on 519F) of 0.019. The analysis reveals that the zinc atoms bridge the glycerolate molecules forming polymeric sheets lying parallel to the bc plane. Only aliphatic hydrogens are disposed into the space between the layers, a fact consistent with the lubricity and hydrophobic nature of the solid complex and the observed facile lamellar cleavage perpendicular to the a axis.

The crystal and molecular structure of gold tris(fluorosulfate)

1991 ◽  
Vol 69 (3) ◽  
pp. 391-396 ◽  
Author(s):  
H. Willner ◽  
S. J. Rettig ◽  
J. Trotter ◽  
F. Aubke
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Heavy Atom ◽  
Gold Atom ◽  
Coordination Geometry ◽  
Full Matrix ◽  
Distorted Octahedral Coordination ◽  
Square Planar ◽  
Distorted Octahedral Coordination Geometry ◽  
Distorted Octahedral

Single crystals of gold(III) tris(fluorosulfate) are obtained by recrystallization from bis(fluorosulfuryl) peroxide, S2O6F2, under O2 pressure. The crystals of [Au(SO3F)3]2 are monoclinic, a = 9.700(4), b = 9.222(2), c = 10.810(4)Å, β = 94.43(3)°, Z = 2, space group P21/a. The structure was solved by heavy atom methods and was refined by full-matrix least-squares procedures, R(F) = 0.038 and Rw(F) = 0.050 for 1491 reflections with I ≥ 3σ(I). The structure consists of centrosymmetric [Au(SO3F)3]2 dimers containing two bidentate, symmetrically bridging and four monodentate, terminal SO3F ligands. The Au(III) ions have square-planar coordination geometry with bridging Au—O = 2.020(7) and 2.016(6) Å, and terminal Au—O = 1.959(7) and 1.956(9) Å. The dimeric [Au(SO3F)3]2 units are linked in the solid state by weak Au—O interactions (2.757(8) and 2.960(7) Å), resulting in a distorted octahedral coordination geometry about each gold atom. Key words: gold(III) tris(fluorosulfate), crystal structure.

The Crystal and Molecular Structure of the Dihydrochloride of 2-trans-6-Diethyl-2,4,4,6,8,8-hexamethylcyclotetraphosphazene

1975 ◽  
Vol 53 (16) ◽  
pp. 2413-2418 ◽  
Author(s):  
Harry P. Calhoun ◽  
Richard T. Oakley ◽  
Norman L. Paddock ◽  
James Trotter
Keyword(s):  
Molecular Structure ◽  
Bond Length ◽  
Crystal And Molecular Structure ◽  
Chair Conformation ◽  
Electrostatic Repulsion ◽  
Electron Localization ◽  
Full Matrix ◽  
X Ray ◽  
Bond Lengths ◽  
The Mean

Octamethylcyclotetraphosphazene is deprotonated by methyllithium to form carbanions, which react with methyl iodide to give ethyl derivatives N4P4Me8−nEtn, [Formula: see text] the structure of the dihydrochloride of the diethyl derivative, N4P4Me6Et2•2HCl has been determined. Its crystals are monoclinic, a = 9.928(5), b = 15.482(6), c = 6.329(2) Å, β = 103.29(2)°, space group P21/n. The structure was determined from diffractometer X-ray data and refined by full-matrix least squares methods to R 0.079 for 715 observed reflections. The N4P4Me6Et2H22+ ion lies on a crystallographic center of symmetry and the eight-membered phosphazene ring has the "chair" conformation. There are two significantly different P—N bond lengths, 1.665(6) and 1.572(7) Å, and two significantly different P—N—P angles, 126.7(6) and 139.8(6)°. The mean P—C bond length is 1.801(7) Å, and the mean N—P—N and C—P—C angles are 112.2(4) and 107.6° respectively. Bond lengths and angles in the phosphazene ring show the characteristic effects of π-electron localization found in other protonated phosphazene derivatives. The two ethyl groups are in tran-antipodal positions, corresponding to the least intramolecular electrostatic repulsion in the carbanion.

Crystal and molecular structure of a platinum(0) complex of cyclooctyne

1980 ◽  
Vol 33 (6) ◽  
pp. 1373 ◽  
Author(s):  
GB Robertson ◽  
PO Whimp
Keyword(s):  
Molecular Structure ◽  
Crystal And Molecular Structure ◽  
Three Dimensional ◽  
Space Group ◽  
X Ray ◽  
Coordination Sites ◽  
Square Planar ◽  
R Factors ◽  
Normal Bond ◽  
Least Squares Techniques

The crystal and molecular structure of a platinum(0) complex of cyclooctyne, [(coct)Pt(PPh3)2], has been determined from three- dimensional X-ray data collected by counter methods. The complex crystallizes in the space group P21/n [a non-standard setting of space group P21/c (C2h5, No. 14)], with a 20.660(9), b 12.299(5), c 15.470(7) Ǻ, β 110.26(2)°, Z 4. The structure was solved by conventional Patterson and Fourier methods and was refined by block-diagonal least-squares techniques to weighted and unweighted R-factors of 0.048 and 0.047 respectively, for the 4733 unique reflections with I/σ(I) ≥ 3.0. The molecule is essentially square planar about the 'central' platinum atom, with the triphenylphosphine groups occupying cis coordination sites. The Pt-C distances are equal within experimental error [2.034(9) and 2.037(9) Ǻ] and compare favourably with the corresponding distances in the platinum(0)-cyclohexyne and -cycloheptyne analogues. The acetylenic C=C distance is 1.279(13) Ǻ and shows the normal bond lengthening consequent upon coordination.

Chalkogenolat-Ionen und ihre Derivate, V Kristall- und Molekülstruktur von 2.8-Dimethyldibenzo [c.g] [1.2.5.6] tetrathiacyclooktadien, einem Oxidationsprodukt von 4-Methylbenzol-1.2-dithiol/Chalcogenolates and their Derivatives, V Crystal and Molecular Structure of 2.8-Dimethyldibenzo[c,g][1,2,5,6]tetrathiaocin, an Oxidation Product of 4-Methylbenzene-1,2-dithiol

1979 ◽  
Vol 34 (1) ◽  
pp. 48-51 ◽  
Author(s):  
Jürgen Kopf ◽  
Klaus von Deuten ◽  
Bahman Nakhdjavan ◽  
Günter Klar
Keyword(s):  
Molecular Structure ◽  
Dihedral Angle ◽  
Oxidation Product ◽  
Crystal And Molecular Structure ◽  
X Ray ◽  
The Mean ◽  
Ray Methods ◽  
Anti Form

Abstract The structure of 2,8-dimethyldibenzo[c,g][1,2,5,6]tetrathiaocin (1b) has been determined by X-ray methods and discussed in connection with the preferred conformations of diaryl disulfides. The compound has the anti-form I. The SS-distance is 205.8 pm, the mean CSS-angle 104.1°, and the CSS/SSC-dihedral angle 111.1°.

Studies of the rhenium-oxygen bond. III. The crystal and molecular structure of 1-oxo-6-ethoxo-2,4-dichloro-3,5-dipyridinerhenium(V)

1977 ◽  
Vol 55 (2) ◽  
pp. 333-339 ◽  
Author(s):  
Colin James Lyne Lock ◽  
Graham Turner
Keyword(s):  
Molecular Structure ◽  
Single Crystal ◽  
Title Compound ◽  
Crystal And Molecular Structure ◽  
Dominant Factor ◽  
X Ray Diffraction ◽  
Rhenium Atom ◽  
Full Matrix ◽  
X Ray ◽  
Oxygen Bond

The crystal and molecular structure of the title compound has been examined by single crystal X-ray diffraction. The crystals are monoclinic with a = 28.045(10), b = 8.766(3), c = 12.376(5) Å, β = 91.14(3)°. The space group is C2/c and there are eight molecules per unit cell. A total of 5053 independent reflections, of which 2860 were observed, were examined on a Syntex [Formula: see text] diffractometer. The structure was refined by full matrix least squares to an R2 value of 0.0449. The ligands form a very rough octahedron around the rhenium atom with Re—Cl(1), 2.441(3); Re—Cl(2), 2.366(3), Re—O(1), 1.684(7); Re—O(2), 1.896(6); Re—N(1), 2.144(7); Re—N(2), 2.132(7) Å. The pyridine rings are a dominant factor in determining the details of the molecular structure.

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