Crystallography Open Database

Information card for entry 4111361

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Structure parameters

Formula	C51 H93 Co N O2 P2 Si2
Calculated formula	C51 H93 Co N O2 P2 Si2
SMILES	[Co]12([P](C[Si](N2[Si](C)(C)C[P]1(C(C)(C)C)C(C)(C)C)(C)C)(C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1C(C)(C)C)C=C1C=C(C(=O)C(=C1)C(C)(C)C)C(C)(C)C)C(C)(C)C
Title of publication	Redox Chemistry of the Triplet Complex (PNP)CoI
Authors of publication	Michael J. Ingleson; Maren Pink; Hongjun Fan; Kenneth G. Caulton
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	4262 - 4276
a	20.64 ± 0.002 Å
b	10.7583 ± 0.0013 Å
c	26.665 ± 0.003 Å
α	90°
β	111.952 ± 0.003°
γ	90°
Cell volume	5491.7 ± 1.1 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 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	0.0634
Residual factor for significantly intense reflections	0.0405
Weighted residual factors for significantly intense reflections	0.0991
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.071
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
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4111361.cif
178884	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/13.	4111361.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111361.cif
60887	2012-06-19	cif/ Adding structures of 4111361 via cif-deposit CGI script.	4111361.cif