Crystallography Open Database

Information card for entry 4334476

Preview

Coordinates	4334476.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 Cr N4 O4
Calculated formula	C24 H22 Cr N4 O4
SMILES	c1cccc2c3cccc[n]3[Cr]3([n]12)(OC(=O)C)([n]1ccccc1c1cccc[n]31)OC(=O)C
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	8.0904 ± 0.0011 Å
b	18.019 ± 0.003 Å
c	15.221 ± 0.002 Å
α	90°
β	102.117 ± 0.002°
γ	90°
Cell volume	2169.5 ± 0.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0475
Residual factor for significantly intense reflections	0.0355
Weighted residual factors for significantly intense reflections	0.0899
Weighted residual factors for all reflections included in the refinement	0.0984
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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
179447 (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 4/33/44.	4334476.cif
100303	2014-02-04	cif/ Adding structures of 4334476 via cif-deposit CGI script.	4334476.cif