Crystallography Open Database

Information card for entry 4109537

Preview

Coordinates	4109537.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	jontl04
Chemical name	Ni(dippe)(CH3CNBEt3)
Formula	C22 H50 B N Ni P2
Calculated formula	C22 H50 B N Ni P2
SMILES	[Ni]12([P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[N](=C2C)[B](CC)(CC)CC
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	9.0897 ± 0.0013 Å
b	20.487 ± 0.003 Å
c	43.135 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	8033 ± 2 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0492
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0814
Weighted residual factors for all reflections included in the refinement	0.0843
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	4109537.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109537.cif
58314	2012-05-28	cif/ Adding structures of 4109537 via cif-deposit CGI script.	4109537.cif