Crystallography Open Database

Information card for entry 7217802

Preview

Coordinates	7217802.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H32 Cu2 N8 O8
Calculated formula	C42 H32 Cu2 N8 O8
SMILES	c12c(cccc1)C=[N]1c3ccccc3c3n(c4ccccc4[n]3[Cu]31([O]2[Cu]12([N](=Cc4c(cccc4)[O]32)c2ccccc2c2n(c3ccccc3[n]12)C)ON(=O)=O)ON(=O)=O)C
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	10.265 ± 0.002 Å
b	10.433 ± 0.002 Å
c	17.873 ± 0.004 Å
α	90°
β	94.202 ± 0.011°
γ	90°
Cell volume	1909 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1045
Residual factor for significantly intense reflections	0.0477
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.114
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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.	7217802.cif
122342	2014-08-22	cif/ Adding structures of 7217801, 7217802 via cif-deposit CGI script.	7217802.cif