Crystallography Open Database

Information card for entry 7217801

Preview

Coordinates	7217801.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H21 N3 O3
Calculated formula	C21 H21 N3 O3
SMILES	c1(ccccc1/C=N/c1ccccc1c1n(c2c(cccc2)n1)C)O.O.O
Title of publication	Potential apoptosis inducing agents based on a new benzimidazole Schiff base ligand and its dicopper(II) complex
Authors of publication	Paul, Anup; Gupta, Rakesh Kumar; Dubey, Mrigendra; Sharma, Gunjan; Koch, Biplob; Hundal, Geeta; Hundal, Maninder Singh; Pandey, Shankar
Journal of publication	RSC Advances
Year of publication	2014
a	5.5526 ± 0.0011 Å
b	10.809 ± 0.002 Å
c	16.095 ± 0.003 Å
α	93.298 ± 0.01°
β	91.208 ± 0.009°
γ	98.123 ± 0.01°
Cell volume	954.3 ± 0.3 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1265
Residual factor for significantly intense reflections	0.0535
Weighted residual factors for significantly intense reflections	0.1306
Weighted residual factors for all reflections included in the refinement	0.1657
Goodness-of-fit parameter for all reflections included in the refinement	0.93
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
180509 (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 7/21/78.	7217801.cif
122342	2014-08-22	cif/ Adding structures of 7217801, 7217802 via cif-deposit CGI script.	7217801.cif