Crystallography Open Database

Information card for entry 4115027

Preview

Coordinates	4115027.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[(dippe)Ni]2(h2,h2-1,4-dicyanobenzene)
Formula	C36 H68 N2 Ni2 P4
Calculated formula	C36 H68 N2 Ni2 P4
SMILES	C1(=N[Ni]21[P](C(C)C)(C(C)C)CC[P]2(C(C)C)C(C)C)c1ccc(C2=N[Ni]32[P](C(C)C)(C(C)C)CC[P]3(C(C)C)C(C)C)cc1
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	10.5304 ± 0.0006 Å
b	15.1549 ± 0.0009 Å
c	12.8816 ± 0.0007 Å
α	90°
β	91.304 ± 0.001°
γ	90°
Cell volume	2055.2 ± 0.2 Å³
Cell temperature	193 ± 2 K
Ambient diffraction temperature	193 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0657
Residual factor for significantly intense reflections	0.0461
Weighted residual factors for significantly intense reflections	0.086
Weighted residual factors for all reflections included in the refinement	0.0914
Goodness-of-fit parameter for all reflections included in the refinement	1.102
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.	4115027.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115027.cif
68413	2012-10-26	cif/ Adding structures of 4115027 via cif-deposit CGI script.	4115027.cif