Crystallography Open Database

Information card for entry 4132986

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Structure parameters

Formula	C31 H29 B2 Co N9
Calculated formula	C31 H29 B2 Co N9
SMILES	[B]12(c3cccc4[n]3[Co]3([n]5n([B]4(c4ccc(C)cc4)n4ccc[n]34)ccc5)([n]3n2ccc3)[n]2n1ccc2)c1ccc(C)cc1
Title of publication	Oxygen-Oxygen Bond Cleavage and Formation in Co(II)-Mediated Stoichiometric O<sub>2</sub> Reduction via the Potential Intermediacy of a Co(IV) Oxyl Radical.
Authors of publication	Nurdin, Lucie; Spasyuk, Denis M.; Fairburn, Laura; Piers, Warren E.; Maron, Laurent
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	47
Pages of publication	16094 - 16105
a	8.1792 ± 0.0011 Å
b	19.504 ± 0.003 Å
c	18.065 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	2881.9 ± 0.8 Å³
Cell temperature	174 ± 2 K
Ambient diffraction temperature	174 ± 2 K
Number of distinct elements	5
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0414
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	1.164
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301835 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/13/ Each referenced PubChem compound corresponds to the full crystal structure.	4132986.cif
242838	2019-11-26	cif/ Adding structures of 4132986 via cif-deposit CGI script.	4132986.cif