Crystallography Open Database

Information card for entry 4127228

Preview

Coordinates	4127228.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C63 H94 Co N4 O2
Calculated formula	C63 H94 Co N4 O2
SMILES	[Co]1([O]=Nc2c(cc(cc2C(C)(C)C)C(C)(C)C)C(C)(C)C)([O]=[N]1c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
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	28.843 ± 0.0007 Å
b	11.3664 ± 0.0002 Å
c	20.0835 ± 0.0005 Å
α	90°
β	101.489 ± 0.002°
γ	90°
Cell volume	6452.3 ± 0.3 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	170 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	0.0862
Residual factor for significantly intense reflections	0.0566
Weighted residual factors for significantly intense reflections	0.1444
Weighted residual factors for all reflections included in the refinement	0.1586
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	4127228.cif
215079	2019-05-13	cif/ Adding structures of 4127227, 4127228 via cif-deposit CGI script.	4127228.cif