Crystallography Open Database

Information card for entry 4319258

4319257 << 4319258 >> 4319259

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Coordinates	4319258.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H32 Mo N O2 S4
Calculated formula	C18 H32 Mo N O2 S4
SMILES	[Mo]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)(C#[O])C#[O].[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	12.0501 ± 0.0011 Å
b	14.9688 ± 0.0019 Å
c	15.0781 ± 0.0016 Å
α	113.147 ± 0.012°
β	107.75 ± 0.008°
γ	90.337 ± 0.01°
Cell volume	2357.1 ± 0.5 Å³
Cell temperature	233 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0363
Weighted residual factors for significantly intense reflections	0.0802
Weighted residual factors for all reflections included in the refinement	0.0883
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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.	4319258.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4319258.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4319258.cif
15990	2011-03-19	../uploads/cif-deposit/cod/cif Adding structures of 4319258 via cif-deposit CGI script.	4319258.cif