Crystallography Open Database

Information card for entry 4107968

Preview

Coordinates	4107968.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H20 Cl N3 Ni
Calculated formula	C16 H20 Cl N3 Ni
SMILES	[Ni]12(Cl)[N](c3ccccc3N1c1ccccc1[N]2(C)C)(C)C
Title of publication	Nickel Complexes of a Pincer NN2 Ligand: Multiple Carbon-Chloride Activation of CH2Cl2 and CHCl3 Leads to Selective Carbon-Carbon Bond Formation
Authors of publication	Zsolt Csok; Oleg Vechorkin; Seth B. Harkins; Rosario Scopelliti; Xile Hu
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	8156 - 8157
a	31.1523 ± 0.0006 Å
b	9.2463 ± 0.0002 Å
c	11.0586 ± 0.0002 Å
α	90°
β	100.598 ± 0.002°
γ	90°
Cell volume	3131.02 ± 0.11 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	5
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0269
Residual factor for significantly intense reflections	0.0223
Weighted residual factors for significantly intense reflections	0.0541
Weighted residual factors for all reflections included in the refinement	0.0578
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
178825 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/79.	4107968.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107968.cif
56295	2012-05-10	cif/ Adding structures of 4107968 via cif-deposit CGI script.	4107968.cif