Crystallography Open Database

Information card for entry 4118073

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Structure parameters

Common name	[Me3NN]Ni-N(CHMePh)Ad.1/2ether
Formula	C43 H58 N3 Ni O0.5
Calculated formula	C43 H58 N3 Ni O0.5
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	16.67 ± 0.003 Å
b	24.497 ± 0.004 Å
c	9.2897 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3793.6 ± 1.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	18
Hermann-Mauguin space group symbol	P 21 21 2
Hall space group symbol	P 2 2ab
Residual factor for all reflections	0.0869
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1453
Weighted residual factors for all reflections included in the refinement	0.161
Goodness-of-fit parameter for all reflections included in the refinement	1.016
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301833 (current)	2025-08-20	Add cross-references to PubChem compounds in COD range 4/11/ Each referenced PubChem compound corresponds to the full crystal structure.	4118073.cif
176467	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4118073.cif
75218	2013-03-08	cif/ Adding structures of 4118073 via cif-deposit CGI script.	4118073.cif