Crystallography Open Database

Information card for entry 7029352

Preview

Coordinates	7029352.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H27 Co N12 O3
Calculated formula	C36 H27 Co N12 O3
SMILES	[Co]123([N](=NC(=N1=O)c1ccccc1)c1ncccc1)([N](=NC(=N2=O)c1ccccc1)c1ncccc1)[N](=NC(=N3=O)c1ccccc1)c1ncccc1
Title of publication	Molecular and electronic structure of nonradical homoleptic pyridyl-azo-oxime complexes of cobalt(iii) and the azo-oxime anion radical congener: an experimental and theoretical investigation.
Authors of publication	Pramanik, Shuvam; Roy, Sima; Ghorui, Tapas; Ganguly, Sanjib; Pramanik, Kausikisankar
Journal of publication	Dalton transactions (Cambridge, England : 2003)
Year of publication	2014
Journal volume	43
Journal issue	14
Pages of publication	5317 - 5334
a	11.2383 ± 0.0007 Å
b	11.5516 ± 0.0007 Å
c	13.2395 ± 0.0008 Å
α	82.504 ± 0.003°
β	85.045 ± 0.003°
γ	83.943 ± 0.003°
Cell volume	1689.95 ± 0.18 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0805
Residual factor for significantly intense reflections	0.0605
Weighted residual factors for significantly intense reflections	0.1719
Weighted residual factors for all reflections included in the refinement	0.1908
Goodness-of-fit parameter for all reflections included in the refinement	1.005
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
179999 (current)	2016-03-25	cif/7/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/02/93.	7029352.cif
107129	2014-03-18	cif/ Adding structures of 7029352, 7029353 via cif-deposit CGI script.	7029352.cif