Crystallography Open Database

Information card for entry 4341874

Preview

Coordinates	4341874.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C44 H67 N Ni O P2
Calculated formula	C44 H67 N Ni O P2
SMILES	[Ni]12([P](CC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C)OC(=N\c1c(C(C)C)cccc1C(C)C)/C2(c1ccccc1)c1ccccc1
Title of publication	Carbon-Hydrogen Bond Activation, C-N Bond Coupling, and Cycloaddition Reactivity of a Three-Coordinate Nickel Complex Featuring a Terminal Imido Ligand.
Authors of publication	Mindiola, Daniel J.; Waterman, Rory; Iluc, Vlad M.; Cundari, Thomas R.; Hillhouse, Gregory L.
Journal of publication	Inorganic chemistry
Year of publication	2014
Pages of publication	141201110357006
a	10.7036 ± 0.0006 Å
b	19.6052 ± 0.0011 Å
c	19.5099 ± 0.0011 Å
α	90°
β	98.521 ± 0.001°
γ	90°
Cell volume	4048.9 ± 0.4 Å³
Cell temperature	373 ± 2 K
Ambient diffraction temperature	373 ± 2 K
Number of distinct elements	6
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	0.0493
Residual factor for significantly intense reflections	0.0376
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0895
Goodness-of-fit parameter for all reflections included in the refinement	0.957
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
179521 (current)	2016-03-24	cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/18.	4341874.cif
128265	2014-12-06	cif/ Adding structures of 4341874 via cif-deposit CGI script.	4341874.cif