Crystallography Open Database

Information card for entry 4107937

Preview

Coordinates	4107937.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	6 - Ni(dippe)(3-pentenenitrile)
Formula	C19 H39 N Ni P2
Calculated formula	C19 H39 N Ni P2
SMILES	[Ni]12([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[CH](CC)=[CH]2C#N
Title of publication	Solvent Effects and Activation Parameters in the Competitive Cleavage of C-CN and C-H Bonds in 2-Methyl-3-Butenenitrile Using [(dippe)NiH]2
Authors of publication	Brett D. Swartz; Nicole M. Reinartz; William W. Brennessel; Juventino J. García; William D. Jones
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	8548 - 8554
a	10.8032 ± 0.001 Å
b	12.9035 ± 0.0011 Å
c	16.2127 ± 0.0014 Å
α	90°
β	91.421 ± 0.002°
γ	90°
Cell volume	2259.3 ± 0.3 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0529
Residual factor for significantly intense reflections	0.0403
Weighted residual factors for significantly intense reflections	0.0868
Weighted residual factors for all reflections included in the refinement	0.091
Goodness-of-fit parameter for all reflections included in the refinement	1.079
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.	4107937.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4107937.cif
56264	2012-05-10	cif/ Adding structures of 4107937 via cif-deposit CGI script.	4107937.cif