Crystallography Open Database

Information card for entry 4334481

Preview

Coordinates	4334481.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H46.22 Cr F12 N6 O4.11 P2
Calculated formula	C46 H46 Cr F12 N6 O4.11 P2
Title of publication	New Complexes of Chromium(III) Containing Organic π-Radical Ligands: An Experimental and Density Functional Theory Study
Authors of publication	Mei Wang; Jason England; Thomas Weyhermüller; Swarna-Latha Kokatam; Christopher J. Pollock; Serena DeBeer; Jingmei Shen; Glenn P.A. Yap; Klaus H. Theopold; Karl Wieghardt
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	4472 - 4487
a	18.281 ± 0.003 Å
b	16.469 ± 0.002 Å
c	17.2442 ± 0.0009 Å
α	90°
β	113.881 ± 0.01°
γ	90°
Cell volume	4747.2 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
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	0.087
Residual factor for significantly intense reflections	0.0528
Weighted residual factors for significantly intense reflections	0.0978
Weighted residual factors for all reflections included in the refinement	0.1125
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4334481.cif
100308	2014-02-04	cif/ Adding structures of 4334481 via cif-deposit CGI script.	4334481.cif