Crystallography Open Database

Information card for entry 4135120

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Structure parameters

Formula	C27.5 H34 Cl Co N4 O3
Calculated formula	C27.5 H34 Cl Co N4 O3
SMILES	[Co]12(ON(=O)=O)[n]3c(cccc3C(N1c1c(cccc1C)C)(C)C)C(N2c1c(cccc1C)C)(C)C.ClCCl
Title of publication	Crystal Structure and C-H Bond Cleaving Reactivity of a Mononuclear Co<sup>IV</sup>-dinitrate Complex.
Authors of publication	Kwon, Yubin M.; Lee, Yuri; Evenson, Garrett E.; Jackson, Timothy A.; Wang, Dong
Journal of publication	Journal of the American Chemical Society
Year of publication	2020
a	36.2527 ± 0.0018 Å
b	10.9071 ± 0.0005 Å
c	30.0533 ± 0.0015 Å
α	90°
β	116.434 ± 0.001°
γ	90°
Cell volume	10641 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0689
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1099
Weighted residual factors for all reflections included in the refinement	0.1201
Goodness-of-fit parameter for all reflections included in the refinement	1.087
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
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.	4135120.cif
254440	2020-07-22	cif/ Adding structures of 4135120 via cif-deposit CGI script.	4135120.cif