Crystallography Open Database

Information card for entry 4127227

Preview

Coordinates	4127227.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H73 Co N3 O
Calculated formula	C52 H73 Co N3 O
SMILES	[Co](N=O)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.c1ccccc1C
Title of publication	Substrate Redox Non-innocence Inducing Stepwise Oxidative Addition Reaction: Nitrosoarene C-N Bond Cleavage on Low-Coordinate Cobalt(0) Species.
Authors of publication	Wang, Dongyang; Leng, Xuebing; Ye, Shengfa; Deng, Liang
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	19
Pages of publication	7731 - 7735
a	18.4913 ± 0.0002 Å
b	20.3554 ± 0.0003 Å
c	24.9867 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	9404.9 ± 0.2 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170.01 K
Number of distinct elements	5
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	0.0683
Weighted residual factors for significantly intense reflections	0.1888
Weighted residual factors for all reflections included in the refinement	0.1984
Goodness-of-fit parameter for all reflections included in the refinement	1.054
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
223199 (current)	2019-11-04	cif/ Updating files of 4127227, 4127228 Original log message: Adding full bibliography for 4127227--4127228.cif.	4127227.cif
215079	2019-05-13	cif/ Adding structures of 4127227, 4127228 via cif-deposit CGI script.	4127227.cif