Crystallography Open Database

Information card for entry 4132988

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Structure parameters

Formula	C62 H58 B4 Co2 N18 O2
Calculated formula	C62 H58 B4 Co2 N18 O2
SMILES	[Co]1234(OO[Co]5678[n]9n(ccc9)[B](n9[n]6ccc9)(c6[n]5c(ccc6)[B](n5[n]8ccc5)(n5[n]7ccc5)c5ccc(C)cc5)c5ccc(cc5)C)[n]5n(ccc5)[B](n5[n]3ccc5)(c3[n]1c(ccc3)[B](n1[n]2ccc1)(n1[n]4ccc1)c1ccc(cc1)C)c1ccc(cc1)C
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	13.6686 ± 0.0008 Å
b	15.0534 ± 0.0008 Å
c	18.3053 ± 0.001 Å
α	89.947 ± 0.004°
β	77.865 ± 0.003°
γ	86.508 ± 0.003°
Cell volume	3675.2 ± 0.4 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0783
Residual factor for significantly intense reflections	0.0608
Weighted residual factors for significantly intense reflections	0.1576
Weighted residual factors for all reflections included in the refinement	0.1771
Goodness-of-fit parameter for all reflections included in the refinement	1.045
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.	4132988.cif
242840	2019-11-26	cif/ Adding structures of 4132988 via cif-deposit CGI script.	4132988.cif