Crystallography Open Database

Information card for entry 4336948

Preview

Coordinates	4336948.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H42 N2 Ni O2
Calculated formula	C26 H42 N2 Ni O2
SMILES	[Ni]1(O[N]21C(C)(C)CCCC2(C)C)(O[NH+]1C(C)(C)CCCC1(C)C)C#Cc1ccccc1
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	8.3519 ± 0.0003 Å
b	12.3164 ± 0.0004 Å
c	14.5401 ± 0.0005 Å
α	111.558 ± 0.0005°
β	95.888 ± 0.0005°
γ	107.73 ± 0.0004°
Cell volume	1285.55 ± 0.08 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0225
Residual factor for significantly intense reflections	0.0217
Weighted residual factors for significantly intense reflections	0.0569
Weighted residual factors for all reflections included in the refinement	0.0574
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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.	4336948.cif
103013	2014-02-25	cif/ Adding structures of 4336948 via cif-deposit CGI script.	4336948.cif