Crystallography Open Database

Information card for entry 4132984

Preview

Coordinates	4132984.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H29 B2 Br Co N9
Calculated formula	C31 H29 B2 Br Co N9
SMILES	Br[Co]1234[n]5c(cccc5[B](c5ccc(cc5)C)(n5ccc[n]35)n3ccc[n]43)[B](c3ccc(cc3)C)(n3ccc[n]13)n1ccc[n]21
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	20.1544 ± 0.0003 Å
b	17.4378 ± 0.0003 Å
c	8.4225 ± 0.0001 Å
α	90°
β	98.0107 ± 0.0008°
γ	90°
Cell volume	2931.19 ± 0.08 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0378
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0895
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	0.964
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
242836 (current)	2019-11-26	cif/ Adding structures of 4132984 via cif-deposit CGI script.	4132984.cif