Crystallography Open Database

Information card for entry 4103145

Preview

Coordinates	4103145.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H23 N3 Ni
Calculated formula	C21 H23 N3 Ni
SMILES	[Ni]12345(=C6N(C=CN6CCC1C#N)c1c(cc(cc1C)C)C)[cH]1[cH]2[cH]3[cH]4[cH]51
Title of publication	C-H Activation of Acetonitrile at Nickel: Ligand Flip and Conversion of N-Bound Acetonitrile into a C-Bound Cyanomethyl Ligand
Authors of publication	Anna Magdalena Oertel; Vincent Ritleng; Michael J. Chetcuti; Luis F. Veiros
Journal of publication	Journal of the American Chemical Society
Year of publication	2010
Journal volume	132
Pages of publication	13588 - 13589
a	13.7797 ± 0.0006 Å
b	9.5135 ± 0.0005 Å
c	16.2298 ± 0.0006 Å
α	90°
β	117.249 ± 0.003°
γ	90°
Cell volume	1891.5 ± 0.16 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0446
Residual factor for significantly intense reflections	0.034
Weighted residual factors for significantly intense reflections	0.0973
Weighted residual factors for all reflections included in the refinement	0.1093
Goodness-of-fit parameter for all reflections included in the refinement	1.176
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
178777 (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 4/10/31.	4103145.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103145.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103145.cif
26100	2011-09-19	../uploads/cif-deposit/cod/cif Adding structures of 4103145 via cif-deposit CGI script.	4103145.cif