Crystallography Open Database

Information card for entry 4333307

Preview

Coordinates	4333307.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C43 H61.5 N0.5 S6 W
Calculated formula	C43 H60 N0.5 S6 W
Title of publication	Electronic Structure of Neutral and Monoanionic Tris(benzene-1,2-dithiolato)metal Complexes of Molybdenum and Tungsten
Authors of publication	Kapre, Ruta R.; Bothe, Eberhard; Weyhermüller, Thomas; DeBeer George, Serena; Wieghardt, Karl
Journal of publication	Inorganic Chemistry
Year of publication	2007
Journal volume	46
Journal issue	14
Pages of publication	5642 - 5650
a	10.7227 ± 0.0002 Å
b	18.7101 ± 0.0004 Å
c	23.7213 ± 0.0005 Å
α	90°
β	94.045 ± 0.005°
γ	90°
Cell volume	4747.18 ± 0.17 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	0.0358
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0774
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.133
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4333307.cif
98920	2014-01-30	cif/ Adding structures of 4333305, 4333306, 4333307, 4333308, 4333309 via cif-deposit CGI script.	4333307.cif