Crystallography Open Database

Information card for entry 4319261

4319260 << 4319261 >> 4319262

Preview

Coordinates	4319261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H52 N2 O2 S4 W
Calculated formula	C26 H52 N2 O2 S4 W
SMILES	[W]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)(C#[O])C#[O].[N+](CC)(CC)(CC)CC.[N+](CC)(CC)(CC)CC
Title of publication	Electron Distribution in the Nonclassical Bis(dithiolene) Electron Transfer Series [M(CO)2(S2C2Me2)2]0/1-/2- (M = Mo, W): Assessment by Structural, Spectroscopic, and Density Functional Theory Results
Authors of publication	Dmitry V. Fomitchev; Booyong S. Lim; R. H. Holm
Journal of publication	Inorganic Chemistry
Year of publication	2001
Journal volume	40
Pages of publication	645 - 654
a	14.4185 ± 0.001 Å
b	13.8166 ± 0.001 Å
c	18.0792 ± 0.0016 Å
α	90°
β	113.472 ± 0.001°
γ	90°
Cell volume	3303.6 ± 0.4 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0468
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0875
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
179272 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/92.	4319261.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319261.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319261.cif
15993	2011-03-19	../uploads/cif-deposit/cod/cif Adding structures of 4319261 via cif-deposit CGI script.	4319261.cif