Crystallography Open Database

Information card for entry 4109536

Preview

Coordinates	4109536.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jontl01
Chemical name	Ni(dippe)(CH2CN)Cl
Formula	C16 H34 Cl N Ni P2
Calculated formula	C16 H34 Cl N Ni P2
SMILES	[Ni]1(Cl)([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)CC#N
Title of publication	Experimental and Theoretical Examination of C-CN and C-H Bond Activations of Acetonitrile Using Zerovalent Nickel
Authors of publication	Tülay A. Ateşin; Ting Li; Sébastien Lachaize; William W. Brennessel; Juventino J. García; William D. Jones
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	7562 - 7569
a	18.545 ± 0.004 Å
b	16.868 ± 0.003 Å
c	25.24 ± 0.005 Å
α	90°
β	90°
γ	90°
Cell volume	7896 ± 3 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.057
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0731
Weighted residual factors for all reflections included in the refinement	0.0831
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
178841 (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 4/10/95.	4109536.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109536.cif
58313	2012-05-28	cif/ Adding structures of 4109536 via cif-deposit CGI script.	4109536.cif