Crystallography Open Database

Information card for entry 4335137

Preview

Coordinates	4335137.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Carbonyl(2,5-bis(2,4,6-trimethylphenyl)cyclopent-3-en-1- ylidene)bis(but-2-ene-2,3-dithiolato)tungsten(IV)
Formula	C30 H36 N2 O S4 W
Calculated formula	C30 H36 N2 O S4 W
SMILES	[W]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)(C#[O])=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
Title of publication	Ancillary Ligand Effects upon Dithiolene Redox Noninnocence in Tungsten Bis(dithiolene) Complexes
Authors of publication	Yong Yan; Christopher Keating; Perumalreddy Chandrasekaran; Upul Jayarathne; Joel T. Mague; Serena DeBeer; Kyle M. Lancaster; Stephen Sproules; Igor V. Rubtsov; James P. Donahue
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	6743 - 6751
a	12.991 ± 0.003 Å
b	14.996 ± 0.003 Å
c	15.949 ± 0.004 Å
α	90°
β	98.188 ± 0.003°
γ	90°
Cell volume	3075.4 ± 1.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0254
Residual factor for significantly intense reflections	0.0212
Weighted residual factors for significantly intense reflections	0.0494
Weighted residual factors for all reflections included in the refinement	0.052
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
179454 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/51.	4335137.cif
101042	2014-02-10	cif/ Adding structures of 4335137 via cif-deposit CGI script.	4335137.cif