Crystallography Open Database

Information card for entry 4336947

Preview

Coordinates	4336947.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H45 N3 Ni O2
Calculated formula	C23 H45 N3 Ni O2
SMILES	[Ni]1(O[N]21C(C)(C)CCCC2(C)C)(ON1C(C)(C)CCCC1(C)C)C#[N]C(C)(C)C
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	7.7242 ± 0.0003 Å
b	21.8142 ± 0.0008 Å
c	15.2535 ± 0.0006 Å
α	90°
β	92.041 ± 0.007°
γ	90°
Cell volume	2568.54 ± 0.17 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	0.0258
Residual factor for significantly intense reflections	0.0234
Weighted residual factors for significantly intense reflections	0.0581
Weighted residual factors for all reflections included in the refinement	0.059
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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.	4336947.cif
103012	2014-02-25	cif/ Adding structures of 4336947 via cif-deposit CGI script.	4336947.cif