Crystallography Open Database

Information card for entry 4103146

Preview

Coordinates	4103146.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H31 N3 Ni
Calculated formula	C28 H31 N3 Ni
SMILES	C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=[Ni]1234([cH]5[cH]1[cH]2[cH]3[cH]45)CC#N
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	14.0902 ± 0.0004 Å
b	11.4279 ± 0.0005 Å
c	16.0073 ± 0.0006 Å
α	90°
β	110.029 ± 0.002°
γ	90°
Cell volume	2421.63 ± 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	0.068
Residual factor for significantly intense reflections	0.0417
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.094
Goodness-of-fit parameter for all reflections included in the refinement	1.014
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.	4103146.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4103146.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4103146.cif
26101	2011-09-19	../uploads/cif-deposit/cod/cif Adding structures of 4103146 via cif-deposit CGI script.	4103146.cif