Crystallography Open Database

Information card for entry 4121132

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Structure parameters

Formula	C58 H82 Cr2 N4 O2
Calculated formula	C58 H82 Cr2 N4 O2
Title of publication	The Direct Oxidative Addition of O2 to a Mononuclear Cr(I) Complex Is Spin Forbidden
Authors of publication	Fang Dai; Glenn P. A. Yap; Klaus H. Theopold
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	16774 - 16776
a	14.5 ± 0.003 Å
b	13.934 ± 0.003 Å
c	26.862 ± 0.006 Å
α	90°
β	95.473 ± 0.005°
γ	90°
Cell volume	5403 ± 2 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.1106
Residual factor for significantly intense reflections	0.06
Weighted residual factors for significantly intense reflections	0.1172
Weighted residual factors for all reflections included in the refinement	0.1434
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
301834 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure.	4121132.cif
179013	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/11.	4121132.cif
107307	2014-03-18	cif/ Adding structures of 4121132 via cif-deposit CGI script.	4121132.cif