Crystallography Open Database

Information card for entry 4118074

Preview

Coordinates	4118074.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	[Me3NN]Ni(h2-CHPhNHAd).ether
Formula	C40 H51 N3 Ni
Calculated formula	C40 H51 N3 Ni
SMILES	[Ni]12(N(C(=CC(=[N]1c1c(cc(cc1C)C)C)C)C)c1c(cc(cc1C)C)C)[NH](C13CC4CC(C3)CC(C1)C4)C2c1ccccc1
Title of publication	C-H Functionalization Reactivity of a Nickel-Imide
Authors of publication	Stefan Wiese; Jason L. McAfee; Dale R. Pahls; Claire L. McMullin; Thomas R. Cundari; Timothy H. Warren
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	10114 - 10121
a	9.81 ± 0.003 Å
b	16.118 ± 0.004 Å
c	24.663 ± 0.007 Å
α	90°
β	90.508 ± 0.004°
γ	90°
Cell volume	3899.5 ± 1.9 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1301
Residual factor for significantly intense reflections	0.0668
Weighted residual factors for significantly intense reflections	0.1447
Weighted residual factors for all reflections included in the refinement	0.164
Goodness-of-fit parameter for all reflections included in the refinement	0.943
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
178951 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/80.	4118074.cif
75219	2013-03-08	cif/ Adding structures of 4118074 via cif-deposit CGI script.	4118074.cif