Crystallography Open Database

Information card for entry 4336946

Preview

Coordinates	4336946.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H36 N2 Ni O2
Calculated formula	C18 H36 N2 Ni O2
SMILES	CC1(C)CCCC(C)(C)[N]21O[Ni]12[N]2(C(C)(C)CCCC2(C)C)O1
Title of publication	Metal-Ligand Synergistic Effects in the Complex Ni(η2-TEMPO)2: Synthesis, Structures, and Reactivity
Authors of publication	Derek Isrow; Nathan J. DeYonker; Anjaneyulu Koppaka; Perry J. Pellechia; Charles Edwin Webster; Burjor Captain
Journal of publication	Inorganic Chemistry
Year of publication	2013
Journal volume	52
Pages of publication	13882 - 13893
a	8.1165 ± 0.0004 Å
b	10.6126 ± 0.0005 Å
c	11.6382 ± 0.0006 Å
α	90°
β	107.224 ± 0.003°
γ	90°
Cell volume	957.52 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
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	0.036
Residual factor for significantly intense reflections	0.0315
Weighted residual factors for significantly intense reflections	0.083
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.057
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
179472 (current)	2016-03-23	cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/69.	4336946.cif
103011	2014-02-25	cif/ Adding structures of 4336946 via cif-deposit CGI script.	4336946.cif