Crystallography Open Database

Information card for entry 4115403

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Structure parameters

Formula	C53 H50 B Co O P3
Calculated formula	C53 H50 B Co O P3
SMILES	[Co]12([P](C[B](c3ccccc3)(C[P]1(c1ccccc1)c1ccccc1)C[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)Oc1c(cccc1C)C
Title of publication	Elucidation of a Low Spin Cobalt(II) System in a Distorted Tetrahedral Geometry
Authors of publication	David M. Jenkins; Angel J. Di Bilio; Matthew J. Allen; Theodore A. Betley; Jonas C. Peters
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	15336 - 15350
a	17.2447 ± 0.0014 Å
b	16.484 ± 0.0013 Å
c	16.4939 ± 0.0013 Å
α	90°
β	109.181 ± 0.001°
γ	90°
Cell volume	4428.3 ± 0.6 Å³
Cell temperature	96 ± 2 K
Ambient diffraction temperature	96 ± 2 K
Number of distinct elements	6
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0454
Residual factor for significantly intense reflections	0.0378
Weighted residual factors for significantly intense reflections	0.0612
Weighted residual factors for all reflections included in the refinement	0.0624
Goodness-of-fit parameter for all reflections included in the refinement	1.661
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.	4115403.cif
178925	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 4/11/54.	4115403.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115403.cif
68874	2012-11-21	cif/ Adding structures of 4115403 via cif-deposit CGI script.	4115403.cif