Crystallography Open Database

Information card for entry 1557898

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Structure parameters

Formula	C12 H28 B Co F4 N5 O2
Calculated formula	C12 H28 B Co F4 N5 O2
Title of publication	Nitric oxide monooxygenation (NOM) reaction of cobalt-nitrosyl {Co(NO)}8 to CoII-nitrito {CoII(NO2−)}: base induced hydrogen gas (H2) evolution
Authors of publication	Das, Sandip; Kulbir,; Ghosh, Somnath; Chandra Sahoo, Subash; Kumar, Pankaj
Journal of publication	Chemical Science
Year of publication	2020
Journal volume	11
Journal issue	19
Pages of publication	5037 - 5042
a	13.0883 ± 0.0002 Å
b	14.8329 ± 0.0003 Å
c	19.5325 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3791.99 ± 0.11 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0792
Residual factor for significantly intense reflections	0.0623
Weighted residual factors for significantly intense reflections	0.1908
Weighted residual factors for all reflections included in the refinement	0.2051
Goodness-of-fit parameter for all reflections included in the refinement	1.129
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1557898.cif
257329	2020-10-06	cif/ Updating files of 1557898 Original log message: Adding full bibliography for 1557898.cif.	1557898.cif
252731	2020-06-05	cif/ Updating files of 1557898 Original log message: Adding full bibliography for 1557898.cif.	1557898.cif
251160	2020-04-25	cif/ Adding structures of 1557898 via cif-deposit CGI script.	1557898.cif