Crystallography Open Database

Information card for entry 4335139

Preview

Coordinates	4335139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H25 O P S4 W
Calculated formula	C22 H25 O P S4 W
SMILES	[W]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)([P](C)(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	10.323 ± 0.003 Å
b	9.456 ± 0.003 Å
c	13.37 ± 0.004 Å
α	90°
β	110.902 ± 0.004°
γ	90°
Cell volume	1219.2 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.017
Residual factor for significantly intense reflections	0.0167
Weighted residual factors for significantly intense reflections	0.0413
Weighted residual factors for all reflections included in the refinement	0.0415
Goodness-of-fit parameter for all reflections included in the refinement	0.807
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.	4335139.cif
101044	2014-02-10	cif/ Adding structures of 4335139 via cif-deposit CGI script.	4335139.cif