Crystallography Open Database

Information card for entry 4132991

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Structure parameters

Formula	C33 H29 B2 Co F6 N10 O4 S2
Calculated formula	C33 H29 B2 Co F6 N10 O4 S2
SMILES	[Co]1234(OS(=O)(=NS(=O)(=O)C(F)(F)F)C(F)(F)F)[n]5n(ccc5)[B](n5[n]1ccc5)(c1ccc(C)cc1)c1[n]4c(ccc1)[B](n1[n]2ccc1)(n1[n]3ccc1)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	11.4399 ± 0.0008 Å
b	12.8145 ± 0.0007 Å
c	15.6046 ± 0.0011 Å
α	66.021 ± 0.004°
β	70.673 ± 0.003°
γ	82.425 ± 0.004°
Cell volume	1972.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	8
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1112
Residual factor for significantly intense reflections	0.0793
Weighted residual factors for significantly intense reflections	0.1468
Weighted residual factors for all reflections included in the refinement	0.1604
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
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.	4132991.cif
242843	2019-11-26	cif/ Adding structures of 4132991 via cif-deposit CGI script.	4132991.cif