Crystallography Open Database

Information card for entry 4319259

4319258 << 4319259 >> 4319260

Preview

Coordinates	4319259.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H52 Mo N2 O2 S4
Calculated formula	C26 H52 Mo N2 O2 S4
SMILES	[Mo]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	14.3994 ± 0.0013 Å
b	13.8728 ± 0.0012 Å
c	18.0505 ± 0.0016 Å
α	90°
β	113.35 ± 0.001°
γ	90°
Cell volume	3310.5 ± 0.5 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0619
Residual factor for significantly intense reflections	0.0344
Weighted residual factors for significantly intense reflections	0.0711
Weighted residual factors for all reflections included in the refinement	0.0796
Goodness-of-fit parameter for all reflections included in the refinement	1.004
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.	4319259.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319259.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319259.cif
15991	2011-03-19	../uploads/cif-deposit/cod/cif Adding structures of 4319259 via cif-deposit CGI script.	4319259.cif