Crystallography Open Database

Information card for entry 4341876

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Structure parameters

Formula	C32 H59 Cl2 N Ni O2 P2
Calculated formula	C32 H59 Cl2 N Ni O2 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(=O)N2c1c(C(C)C)cccc1C(C)C.ClCCl
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	10.161 ± 0.003 Å
b	17.701 ± 0.005 Å
c	20.277 ± 0.006 Å
α	90°
β	104.062 ± 0.005°
γ	90°
Cell volume	3537.7 ± 1.8 Å³
Cell temperature	373 ± 2 K
Ambient diffraction temperature	373 ± 2 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0435
Residual factor for significantly intense reflections	0.0386
Weighted residual factors for significantly intense reflections	0.1019
Weighted residual factors for all reflections included in the refinement	0.1074
Goodness-of-fit parameter for all reflections included in the refinement	1.059
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
301840 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/34/ Each referenced PubChem compound corresponds to the full crystal structure.	4341876.cif
179521	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.	4341876.cif
128267	2014-12-06	cif/ Adding structures of 4341876 via cif-deposit CGI script.	4341876.cif