Crystallography Open Database

Information card for entry 4331910

4331909 << 4331910 >> 4331911

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Coordinates	4331910.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C30 H48 Cr N O S4
Calculated formula	C30 H48 Cr N O S4
Title of publication	Molecular and Electronic Structures of Oxo-bis(benzene-1,2-dithiolato)chromate(V) Monoanions. A Combined Experimental and Density Functional Study
Authors of publication	Kapre, Ruta; Ray, Kallol; Sylvestre, Isabelle; Weyhermüller, Thomas; DeBeer George, Serena; Neese, Frank; Wieghardt, Karl
Journal of publication	Inorganic Chemistry
Year of publication	2006
Journal volume	45
Journal issue	9
Pages of publication	3499 - 3509
a	9.4339 ± 0.0004 Å
b	17.3904 ± 0.0007 Å
c	19.6907 ± 0.0009 Å
α	90°
β	97.943 ± 0.005°
γ	90°
Cell volume	3199.4 ± 0.2 Å³
Cell temperature	105 ± 2 K
Ambient diffraction temperature	105 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0752
Residual factor for significantly intense reflections	0.0459
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.1037
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
179422 (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 4/33/19.	4331910.cif
97968	2014-01-29	cif/ Adding structures of 4331910 via cif-deposit CGI script.	4331910.cif