Crystallography Open Database

Information card for entry 4132987

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Coordinates	4132987.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C62 H60 B4 Li2 N18
Calculated formula	C62 H58 B4 Li4 N18
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	12.8849 ± 0.0002 Å
b	18.1277 ± 0.0003 Å
c	15.838 ± 0.0003 Å
α	90°
β	90.622 ± 0.001°
γ	90°
Cell volume	3699.12 ± 0.11 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
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	0.1149
Residual factor for significantly intense reflections	0.0903
Weighted residual factors for significantly intense reflections	0.2724
Weighted residual factors for all reflections included in the refinement	0.3038
Goodness-of-fit parameter for all reflections included in the refinement	1.046
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
242839 (current)	2019-11-26	cif/ Adding structures of 4132987 via cif-deposit CGI script.	4132987.cif