Crystallography Open Database

Information card for entry 4121286

Preview

Coordinates	4121286.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H69 N2 Ni
Calculated formula	C58 H69 N2 Ni
SMILES	[Ni](=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(C)C)c1c(c2c(C)cc(cc2C)C)cccc1c1c(cc(cc1C)C)C.c1(ccccc1)C
Title of publication	Synthesis and Reactivity of Two-Coordinate Ni(I) Alkyl and Aryl Complexes
Authors of publication	Carl A. Laskowski; Donald J. Bungum; Steven M. Baldwin; Sarah A. Del Ciello; Vlad M. Iluc; Gregory L. Hillhouse
Journal of publication	Journal of the American Chemical Society
Year of publication	2013
Journal volume	135
Pages of publication	18272 - 18275
a	11.5681 ± 0.0012 Å
b	14.016 ± 0.0015 Å
c	29.664 ± 0.003 Å
α	90°
β	99.368 ± 0.002°
γ	90°
Cell volume	4745.5 ± 0.9 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	0.052
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1142
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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
179014 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/12.	4121286.cif
107476	2014-03-19	cif/ Adding structures of 4121286 via cif-deposit CGI script.	4121286.cif