Crystallography Open Database

Information card for entry 4118075

Preview

Coordinates	4118075.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	{[Me3NN]Ni}2(m-NAd).ether
Formula	C60 H83 N5 Ni2 O
Calculated formula	C60 H83 N5 Ni2 O
SMILES	[Ni]12(N(c3c(cc(cc3C)C)C)C(=CC(=[N]2c2c(C)cc(cc2C)C)C)C)[Ni]2(N(c3c(C)cc(cc3C)C)C(=CC(=[N]2c2c(cc(cc2C)C)C)C)C)N1C12CC3CC(C1)CC(C2)C3.O(CC)CC
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	11.4076 ± 0.0014 Å
b	12.7225 ± 0.0016 Å
c	19.095 ± 0.002 Å
α	89.664 ± 0.002°
β	88.036 ± 0.002°
γ	84.121 ± 0.002°
Cell volume	2755.1 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1285
Residual factor for significantly intense reflections	0.0537
Weighted residual factors for significantly intense reflections	0.108
Weighted residual factors for all reflections included in the refinement	0.123
Goodness-of-fit parameter for all reflections included in the refinement	0.915
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.	4118075.cif
75220	2013-03-08	cif/ Adding structures of 4118075 via cif-deposit CGI script.	4118075.cif