Crystallography Open Database

Information card for entry 7217213

Preview

Coordinates	7217213.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H18 Cu N4 O4
Calculated formula	C21 H18 Cu N4 O4
SMILES	c12ccccc1ccc1c2C=[N]2CCc3n(C)c4ccccc4[n]3[Cu]2(O1)ON(=O)=O
Title of publication	Aerobic Oxidation of 1,10-Phenanthroline to Phen-dione Catalyzed by Copper(II) Complexes of a Benzimidazolyl Schiff Base
Authors of publication	mathur, pavan; Kumar, Ravinder
Journal of publication	RSC Advances
Year of publication	2014
a	8.1881 ± 0.0004 Å
b	14.3725 ± 0.0007 Å
c	16.7302 ± 0.0008 Å
α	69.37 ± 0.004°
β	83.087 ± 0.004°
γ	87.734 ± 0.004°
Cell volume	1829.21 ± 0.16 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0355
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0745
Weighted residual factors for all reflections included in the refinement	0.0767
Goodness-of-fit parameter for all reflections included in the refinement	1.038
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
180503 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/72.	7217213.cif
120779	2014-07-25	cif/ Adding structures of 7217212, 7217213, 7217214 via cif-deposit CGI script.	7217213.cif