Crystallography Open Database

Information card for entry 4115026

Preview

Coordinates	4115026.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(dippe)Ni(4-cyanophenyl)(CN)
Formula	C22 H36 N2 Ni P2
Calculated formula	C22 H36 N2 Ni P2
SMILES	[Ni]1([P](C(C)C)(C(C)C)CC[P]1(C(C)C)C(C)C)(C#N)c1ccc(cc1)C#N
Title of publication	Cleavage of Carbon-Carbon Bonds in Aromatic Nitriles Using Nickel(0)
Authors of publication	Juventino J. Garcia; Nicole M. Brunkan; William D. Jones
Journal of publication	Journal of the American Chemical Society
Year of publication	2002
Journal volume	124
Pages of publication	9547 - 9555
a	8.0746 ± 0.0004 Å
b	11.8545 ± 0.0006 Å
c	13.0056 ± 0.0006 Å
α	75.466 ± 0.001°
β	82.407 ± 0.001°
γ	89.484 ± 0.001°
Cell volume	1194.12 ± 0.1 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0315
Residual factor for significantly intense reflections	0.0275
Weighted residual factors for significantly intense reflections	0.0716
Weighted residual factors for all reflections included in the refinement	0.0734
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
178921 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/50.	4115026.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115026.cif
68412	2012-10-26	cif/ Adding structures of 4115026 via cif-deposit CGI script.	4115026.cif