Crystallography Open Database

Information card for entry 4333305

Preview

Coordinates	4333305.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H73 Mo N3 O S3
Calculated formula	C46 H72.853 Mo N3 O S3
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	13.8156 ± 0.0007 Å
b	20.8414 ± 0.0009 Å
c	16.5381 ± 0.0008 Å
α	90°
β	92.154 ± 0.004°
γ	90°
Cell volume	4758.6 ± 0.4 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/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0686
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1115
Weighted residual factors for all reflections included in the refinement	0.1177
Goodness-of-fit parameter for all reflections included in the refinement	1.155
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
179436 (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 4/33/33.	4333305.cif
98920	2014-01-30	cif/ Adding structures of 4333305, 4333306, 4333307, 4333308, 4333309 via cif-deposit CGI script.	4333305.cif