Crystal structure of Bis(O-ethylxanthato)-1,10-phenanthrolinecadmium(II)

1976 ◽  
Vol 29 (4) ◽  
pp. 739 ◽  
Author(s):  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Title Compound ◽  
Crystallographic Axis ◽  
Full Matrix ◽  
X Ray ◽  
X Ray Crystallography ◽  
Phenanthroline Ligand

The crystal structure of the title compound, [Cd(C12H8N2)(CS2OEt)2], has been determined by X-ray crystallography using diffractometer data at 295 K and refined by full matrix least squares to a residual of 0.06 for 1350 'observed' reflections. Crystals are orthorhombic, P bcn, a = 14.870(4), b = 14.549(8), c = 10.249(1) �, Z = 4. The molecule lies on a twofold crystallographic axis; the phenanthroline ligand is symmetrically bidentate [Cd-N, 2.386(8) �], while the ethylxanthateligand is somewhat asymmetric [Cd-S, 2.647(3), 2.727(3)4 with a correspondingly asymmetric C-S geometry [C-S, 1.72(1), 1.66(1) �].

Crystal structure of Tetracyclo[5,3,1,12,6,04,9]dodecane (iceane)

1977 ◽  
Vol 30 (8) ◽  
pp. 1837 ◽  
Author(s):  
DPG Hamon ◽  
CL Raston ◽  
GF Taylor ◽  
JN Varghese ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Rigid Body ◽  
Least Squares ◽  
Title Compound ◽  
Molecular Geometry ◽  
Thermal Motion ◽  
X Ray Diffraction ◽  
Full Matrix ◽  
X Ray ◽  
Hexagonal Close Packed

The crystal structure of the title compound, C12H18, has been determined at 295 K by X-ray diffraction and refined by full-matrix least squares to a residual of 0.049 for 216 ?observed? reflections; molecular geometry has been corrected for the effects of thermal motion using a rigid body approximation. Crystals are hexagonal, P63/m, a = 6.582(1), c = 11.843(3) Ǻ, Z = 2, the molecules occupying a hexagonal close- packed array.

Crystal Structure of N,N,N′,N′-Tetrakis-(trimethylsilyl)ethane-1,2-diamine

1985 ◽  
Vol 38 (11) ◽  
pp. 1729 ◽  
Author(s):  
LM Engelhardt ◽  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Structure Determination ◽  
Title Compound ◽  
Full Matrix ◽  
X Ray ◽  
Methylene Groups

The title compound, [{(Me3Si)2NCH2}2], has been structurally characterized by a single-crystal X-ray structure determination at 130 K, being refined by full-matrix least-squares to a residual of 0.057 for 1244 'observed' reflections. Crystals are monoclinic, C2/c, a 21.00(2), b 9.089(8), c 11.744(9) Ǻ, β 92.31(7)°, Z 4. Molecules lie on inversion centres, but with some disorder of the methylene groups. Si -N are 1.735 Ǻ, and N-CH2 1.53(1) for the major fragment (70%). The nitrogen in the major fragment is approximately trigonal planar; Si -N- Si 124.6(3)°, Si -N-C 117.5(4), 115.5(4)°.

Structural and kinetic trans effects in cobalt(III) complexes with cobalt-sulfur bonds. The crystal structure of trans-Bis(ethylenediamine)imidazolesulfitocobalt(III) perchlorate dihydrate

1978 ◽  
Vol 31 (5) ◽  
pp. 993 ◽  
Author(s):  
CL Raston ◽  
AH White ◽  
JK Yandell
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Title Compound ◽  
Thermal Motion ◽  
X Ray Diffraction ◽  
Full Matrix ◽  
X Ray ◽  
Internuclear Distances ◽  
Very High

The crystal structure of the title compound, [Co(C2N2H8)2(C3N2H4)(SO3)] ClO4,2H2O has been determined by X-ray diffraction, using diffractometer data, at 295 K, and refined by full-matrix least squares to a residual of 0.071 for 3425 ?observed? reflections. Crystals are orthorhombic, Pcmn, a 15.822(9), b 11.924(6), c 9.261(2) Ǻ, Z 4. The imidazole and sulfite ligands are trans in the cation, which has m symmetry (Co-S 2.223(2); Co-N 2.008(4) Ǻ). <Co-N(en)> is 1.964Ǻ. The apparent thermal motion of the sulfite about the Co-S axis is very high. The internal internuclear distances are compared to the data reported for series of similar complexes in which trans effects are observed.

Preparation and X-ray crystal structure of (4bα,6β,9β,9aα,10α,13α)-4b,5,6,7,8,9,9a,10,11,12,13,14-dodecahydro-4b-phenyl-6,9:10,13-dimethanodicyclohepta[a,c]naphthalene

1980 ◽  
Vol 58 (17) ◽  
pp. 1847-1850 ◽  
Author(s):  
Alan Richard Harris ◽  
Keith Mills ◽  
Michael Martin-Smith ◽  
Peter Murray-Rust ◽  
Judith Murray-Rust
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
The Novel ◽  
Oxidative Dimerization ◽  
Full Matrix ◽  
X Ray ◽  
X Ray Crystallography

The novel hexacyclic title hydrocarbon, formed by an unusual oxidative dimerization of 3-phenylbicyclo[3,2,1]oct-2-ene, has been isolated and its structure elucidated by means of X-ray crystallography. The trivial name 4b-phenylmariontetraene is proposed for the hydrocarbon. Crystals are orthorhombic, Pbca; a = 21.87(2), b = 10.57(2), c = 17.41(2) Å from diffractometer measurements (Mo [Formula: see text] radiation). V = 4024.2 Å3, Z = 8, Dc = 1.21 Mg m−3, F(000) = 1584, μ = 0.34 cm−3. The structure was solved by direct phasing methods with MULTAN 78 and was refined by weighted full-matrix least-squares procedures to R = 0.046 for 2287 observed reflexions.

Crystal structure of Tris(N,N-diethyldithiocarbamato)thallium(III)

1978 ◽  
Vol 31 (9) ◽  
pp. 1927 ◽  
Author(s):  
DL Kepert ◽  
CL Raston ◽  
NK Roberts ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Title Compound ◽  
Electron Pair ◽  
X Ray Diffraction ◽  
Full Matrix ◽  
Space Group ◽  
X Ray

The crystal structure of the title compound, [Tl(S2CNEt2)3], has been determined by single-crystal X-ray diffraction methods at 295 K and refined by full-matrix least squares to a residual of 0.050 for 2517 'observed' reflections. Crystals are monoclinic, with space group A2/a, a 14.789(7), b 10.428(4), c 18.207(9) Ǻ, β 118.11(4)°, Z 4, and are isostructural with those of the previously determined gallium and indium analogues, the molecule having 2 symmetry with <Tl-S> 2.666 Ǻ. As in the dimethyl/thallium analogue, the departure of the TlS6 core symmetry from 3 is large and is examined in terms of electron-pair repulsion theory.

Crystal structure of diammonium aquapentachloroferrate(III)

1978 ◽  
Vol 31 (12) ◽  
pp. 2717 ◽  
Author(s):  
BN Figgis ◽  
CL Raston ◽  
RP Sharma ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Title Compound ◽  
X Ray Diffraction ◽  
Full Matrix ◽  
X Ray ◽  
Hydrogen Bonded

The crystal structure of the title compound, (NH4)2 [FeCl5(H2O)], has been redetermined by single-crystal X-ray diffraction at 295 K and refined by full matrix least squares to a residual of 0.054 for 1662 'observed' reflections. Crystals are orthorhombic, Pnma, a 13.706(2), b 9.924(1), c 7.024(1)Ǻ Z 4. Fe-O is 2.110(4)Ǻ; Fe-Cl range between 2.323(1)Ǻ (trans to OH2) and 2.350(1)-2.390(1) Ǻ (cis), the latter distances being very dependent upon hydrogen-bonded interactions with nearby species.

Crystal structure and electronic spectrum for Bis(O-ethylxanthato)pyridinezinc(II)

1976 ◽  
Vol 29 (4) ◽  
pp. 731 ◽  
Author(s):  
CL Raston ◽  
AH White ◽  
G Winter
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Electronic Spectrum ◽  
Title Compound ◽  
Pyridine Ring ◽  
Zinc Atom ◽  
Full Matrix ◽  
X Ray ◽  
Twofold Axis ◽  
Axis Passing

The crystal structure of the title compound [Zn(C5H5N)(CS2OEt)2] has been determined from X-ray diffractometer data at 295 K and refined by full-matrix least squares to a residual of 0.061 for 1100 'observed' reflections. Crystals are monoclinic A2/a, a = 14.001(5), b = 8.911(2), c = 13.731(6) � ,β = 104.80(3)�, Z = 4. The molecule lies on a twofold axis passing through the N-coordinated pyridine ring. The zinc atom is coordinated by the pyridine [Zn-N, 2.03(l) �] and a pair of symmetry related asymmetric ethylxanthate chelates [Zn-S, 2.748(3), 2.294(3)&.The electronic spectrum of the complex has been studied in a variety of basic solvents and the spectra rationalized in terms of the observed structure.

Crystal Structure of Alloxan Monohydrate: A Redetermination

1989 ◽  
Vol 42 (10) ◽  
pp. 1795 ◽  
Author(s):  
JM Harrowfield ◽  
BW Skelton ◽  
AA Soudi ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Single Crystal ◽  
Least Squares ◽  
Title Compound ◽  
X Ray Diffraction ◽  
Interatomic Distances ◽  
Full Matrix ◽  
X Ray ◽  
Alloxan Monohydrate ◽  
Long Chain

The structure of the title compound, C4H4N2O5, has been redetermined by single-crystal X-ray diffraction methods at c. 295 K. Crystals are triclinic, P1, a 8.217(2), b 6.809(2), c 5.765(4) �, α 66.49(3),β 81.87(3), γ 74.35(2)�, Z= 2; the structure was refined by full-matrix least squares to a residual of 0.042 for 2190 independent 'observed' reflections, typical non-hydrogen interatomic distances being determined with estimated standard deviations of 0.001 �. Together with the recent precise redetermination of the structure of alloxan , these results allow comparison of the geometries of essentially planar polycarbonyl (-hydrate) arrays with those of long-chain arrays previously recorded.

Trimethyl(3-Oxido-1-Oxoinden-2-Yl)Ammonium, a New 1,4-Dipolar Ylide

1986 ◽  
Vol 39 (1) ◽  
pp. 183 ◽  
Author(s):  
E Horn ◽  
GP Jones ◽  
RH Prager ◽  
MR Snow ◽  
AD Ward
Keyword(s):  
Least Squares ◽  
Title Compound ◽  
Dimethyl Acetal ◽  
Chemical Degradation ◽  
Monoclinic Space Group ◽  
Full Matrix ◽  
Space Group ◽  
X Ray ◽  
X Ray Crystallography

Reaction of isobenzofuran-1(3H)-one ( phthalide ) and its derivatives with dimethylformamide dimethyl acetal in the presence of base gives small amounts (c. 10%)1 of the ylid trimethyl (3-oxido-1-oxoinden-2- yl )ammonium (3). The same compound is formed in higher yield from the corresponding 3-dimethylaminomethyleneisobenzofuran-1(3H)-one. Support for this structure comes from chemical degradation and its mode of synthesis, but relies mainly on X-ray crystallography. The title compound crystallizes as clear prisms in the monoclinic space group P21/n with a 15.992(2), b 9.329(4), c 7.112(3)Ǻ, β 90.15(3)° and Z 4. The structural final refinement of a full-matrix least-squares calculation converged with R 0.044 and Rw 0.045.

Crystal structure of o-Phenanthrolinebis(thiourea)copper(I) iodide o-phenanthroline: Stereochemistry of [M(bidentate)(unidentate)2] coordination

1977 ◽  
Vol 30 (9) ◽  
pp. 1955 ◽  
Author(s):  
SR Hall ◽  
DL Kepert ◽  
CL Raston ◽  
AH White
Keyword(s):  
Crystal Structure ◽  
Least Squares ◽  
Title Compound ◽  
Direct Methods ◽  
X Ray Diffraction ◽  
Coordination Type ◽  
X Ray ◽  
Phenanthroline Ligand

The crystal structure of the title compound, [Cu{CS(NH2)2}2(phen)] I,phen, has been determined by X-ray diffraction with direct methods, and refined by least squares to a residual of 0.043 for 5383 ?observed? reflections. Crystals are triclinic, Pī, a 13.263(8), b 12.449(2), c 10.214(2) Ǻ, α 113.20(2), β 90.16(2), γ 112.72(2)�, Z 2. The coordination about the copper is pseudo-tetrahedral, distorted by the bite of the phenanthroline ligand [Cu-S, 2.295(2), 2.280(1) Ǻ; Cu-N, 2.072(4), 2.089(5) Ǻ, N-Cu-N, 81.0(2)�; S-Cu-S, 117.31(6)�; N-Cu-S, 107.7(11)-117.23(9)�]. In addition the structure provides the first example of the determination of the geometry of the uncoordinated o- phenanthro-line molecule. The stereochemistry of the [M(bidentate)(unidentate)2] coordination type is considered in terms of a repulsion model.

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