Crystallography Open Database

Information card for entry 4132135

Preview

Coordinates	4132135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17.5 H32 Cl3 Co N2 P
Calculated formula	C17.5 H32 Cl3 Co N2 P
SMILES	[Co]12(Cl)(Cl)[P](C(C)(C)C)(C(C)(C)C)CCC[NH]2Cc2[n]1cccc2.ClCCl
Title of publication	Cobalt-Catalyzed Regioselective Olefin Isomerization Under Kinetic Control.
Authors of publication	Liu, Xufang; Zhang, Wei; Wang, Yujie; Zhang, Ze-Xin; Jiao, Lei; Liu, Qiang
Journal of publication	Journal of the American Chemical Society
Year of publication	2018
Journal volume	140
Journal issue	22
Pages of publication	6873 - 6882
a	7.8212 ± 0.0003 Å
b	15.7879 ± 0.0006 Å
c	19.7391 ± 0.0007 Å
α	109.275 ± 0.003°
β	100.01 ± 0.003°
γ	91.118 ± 0.003°
Cell volume	2257.98 ± 0.15 Å³
Cell temperature	173 ± 0.1 K
Ambient diffraction temperature	173 ± 0.1 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	0.0556
Residual factor for significantly intense reflections	0.0416
Weighted residual factors for significantly intense reflections	0.0949
Weighted residual factors for all reflections included in the refinement	0.1004
Goodness-of-fit parameter for all reflections included in the refinement	1.113
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
251896 (current)	2020-05-08	cif/4 Fixing Z values and formulae	4132135.cif
242177	2019-11-26	cif/ Adding structures of 4132135 via cif-deposit CGI script.	4132135.cif