Crystallography Open Database

Information card for entry 7217212

Preview

Coordinates	7217212.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H19 N3 O
Calculated formula	C21 H19 N3 O
SMILES	c12ccccc1n(C)c(CC/[NH+]=C/c1c([O-])ccc3ccccc13)n2
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	13.1445 ± 0.0008 Å
b	8.7158 ± 0.0005 Å
c	15.1599 ± 0.0011 Å
α	90°
β	99.094 ± 0.006°
γ	90°
Cell volume	1714.96 ± 0.19 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0591
Residual factor for significantly intense reflections	0.0455
Weighted residual factors for significantly intense reflections	0.1067
Weighted residual factors for all reflections included in the refinement	0.1134
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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.	7217212.cif
120779	2014-07-25	cif/ Adding structures of 7217212, 7217213, 7217214 via cif-deposit CGI script.	7217212.cif