Crystallography Open Database

Information card for entry 4335140

Preview

Coordinates	4335140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H27 O P S4 W
Calculated formula	C27 H27 O P S4 W
SMILES	[W]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
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	9.878 ± 0.003 Å
b	10.203 ± 0.003 Å
c	14.082 ± 0.004 Å
α	79.445 ± 0.004°
β	81.466 ± 0.004°
γ	78.219 ± 0.003°
Cell volume	1356.7 ± 0.7 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0258
Residual factor for significantly intense reflections	0.0251
Weighted residual factors for significantly intense reflections	0.0653
Weighted residual factors for all reflections included in the refinement	0.0658
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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.	4335140.cif
101045	2014-02-10	cif/ Adding structures of 4335140 via cif-deposit CGI script.	4335140.cif