Crystallography Open Database

Information card for entry 4335136

Preview

Coordinates	4335136.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Bis(t-butylisocyanide)bis(2,3-but-2-enedithiolato)tungsten
Formula	C18 H30 N2 S4 W
Calculated formula	C18 H30 N2 S4 W
SMILES	[W]12(SC(=C(S1)C)C)(SC(=C(S2)C)C)(C#[N]C(C)(C)C)C#[N]C(C)(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	15.7588 ± 0.0016 Å
b	8.8549 ± 0.0009 Å
c	17.5588 ± 0.0018 Å
α	90°
β	106.355 ± 0.001°
γ	90°
Cell volume	2351.1 ± 0.4 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.045
Residual factor for significantly intense reflections	0.0302
Weighted residual factors for significantly intense reflections	0.0729
Weighted residual factors for all reflections included in the refinement	0.0839
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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.	4335136.cif
101041	2014-02-10	cif/ Adding structures of 4335136 via cif-deposit CGI script.	4335136.cif