Crystallography Open Database

Information card for entry 4027126

Preview

Coordinates	4027126.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C79 H72 Cl2 N8 Ni2 P2
Calculated formula	C79 H72 Cl2 N8 Ni2 P2
Title of publication	Cross-Coupling of Aryltrimethylammonium Iodides with Arylzinc Reagents Catalyzed by Amido Pincer Nickel Complexes
Authors of publication	Xue-Qi Zhang; Zhong-Xia Wang
Journal of publication	Journal of Organic Chemistry
Year of publication	2012
Journal volume	77
Pages of publication	3658 - 3663
a	9.852 ± 0.0009 Å
b	13.7371 ± 0.0014 Å
c	14.6279 ± 0.0016 Å
α	111.06 ± 0.002°
β	93.101 ± 0.001°
γ	106.545 ± 0.001°
Cell volume	1743.7 ± 0.3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 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	0.2567
Residual factor for significantly intense reflections	0.0863
Weighted residual factors for significantly intense reflections	0.1811
Weighted residual factors for all reflections included in the refinement	0.211
Goodness-of-fit parameter for all reflections included in the refinement	1.044
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178450 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/71.	4027126.cif
81194	2013-04-14	cif/ Adding structures of 4027126 via cif-deposit CGI script.	4027126.cif