Crystallography Open Database

Information card for entry 4127418

Preview

Coordinates	4127418.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H45 B Co N7 O2
Calculated formula	C31 H45 B Co N7 O2
SMILES	[Co]123(Oc4c(O1)cc(cc4C(C)(C)C)C(C)(C)C)[n]1n(c(cc1C)C)[BH](n1[n]2c(cc1C)C)n1[n]3c(cc1C)C.N#CC
Title of publication	Cobalt Superoxo and Alkylperoxo Complexes Derived from Reaction of Ring-Cleaving Dioxygenase Models with O<sub>2</sub>.
Authors of publication	Kumar, Praveen; Lindeman, Sergey V.; Fiedler, Adam T.
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	28
Pages of publication	10984 - 10987
a	7.7385 ± 0.0002 Å
b	10.0689 ± 0.0003 Å
c	22.2625 ± 0.0006 Å
α	84.589 ± 0.002°
β	87.358 ± 0.002°
γ	68.153 ± 0.003°
Cell volume	1602.78 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100.15 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	0.0285
Residual factor for significantly intense reflections	0.0273
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.0704
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
220691 (current)	2019-11-02	cif/ Adding structures of 4127414, 4127415, 4127416, 4127417, 4127418 via cif-deposit CGI script.	4127418.cif