Crystallography Open Database

Information card for entry 4107967

Preview

Coordinates	4107967.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C32 H40 Li2 N6
Calculated formula	C32 H40 Li2 N6
SMILES	[Li]123[N](c4ccccc4[N]41c1ccccc1[N](C)(C)[Li]14[N](c4ccccc4[N]21c1ccccc1[N]3(C)C)(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	9.3505 ± 0.0003 Å
b	16.1767 ± 0.0006 Å
c	19.9603 ± 0.0007 Å
α	90°
β	90°
γ	90°
Cell volume	3019.2 ± 0.18 Å³
Cell temperature	140 ± 2 K
Ambient diffraction temperature	140 ± 2 K
Number of distinct elements	4
Space group number	56
Hermann-Mauguin space group symbol	P c c n
Hall space group symbol	-P 2ab 2ac
Residual factor for all reflections	0.0713
Residual factor for significantly intense reflections	0.0476
Weighted residual factors for significantly intense reflections	0.1062
Weighted residual factors for all reflections included in the refinement	0.1251
Goodness-of-fit parameter for all reflections included in the refinement	1.128
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.	4107967.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107967.cif
56294	2012-05-10	cif/ Adding structures of 4107967 via cif-deposit CGI script.	4107967.cif