Crystallography Open Database

Information card for entry 4341499

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Structure parameters

Formula	C12 H18 B2 Co F4 N6 O4
Calculated formula	C12 H18 B2 Co F4 N6 O4
SMILES	CC1C(C)=[N]2[Co]34([N]=1O[B](F)(F)O[N]4=C(C(C)=[N]3O[B](F)(F)O2)C)([N]#CC)[N]#CC
Title of publication	Dihydrogen activation by cobaloximes with various axial ligands.
Authors of publication	Li, Gang; Estes, Deven P.; Norton, Jack R.; Ruccolo, Serge; Sattler, Aaron; Sattler, Wesley
Journal of publication	Inorganic chemistry
Year of publication	2014
Journal volume	53
Journal issue	19
Pages of publication	10743 - 10747
a	8.5877 ± 0.0019 Å
b	11.747 ± 0.003 Å
c	9.73 ± 0.002 Å
α	90°
β	114.822 ± 0.003°
γ	90°
Cell volume	890.9 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0326
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0701
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4341499.cif
179517	2016-03-23	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/14.	4341499.cif
126697	2014-11-10	cif/ Adding structures of 4341499 via cif-deposit CGI script.	4341499.cif