Crystallography Open Database

Information card for entry 1517692

Preview

Coordinates	1517692.cif

Structure parameters

Formula	C70 H62 N16 O14 Zn
Calculated formula	C70 H62 N16 O14 Zn
SMILES	c1([O-])c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.[Zn]1234([N](Cc5ccccc5)(Cc5n(CC=C)c6ccccc6[n]15)Cc1n(CC=C)c5ccccc5[n]21)[N](Cc1ccccc1)(Cc1[n]3c2c(n1CC=C)cccc2)Cc1[n]4c2c(n1CC=C)cccc2.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O
Title of publication	Synthesis, crystal structure, DNA-binding properties and antioxidant activity of zinc(II) complexes based on the V-shaped bis(2-benzimidazol-2-ylmethyl)benzylamine ligand and its derivative
Authors of publication	Huilu Wu; Jingkun Yuan; Yanhui Zhang; Furong Shi; Guolong Pan; Jin Kong; Xuyang Fan
Journal of publication	Inorganica Chimica Acta
Year of publication	2013
Journal volume	404
Pages of publication	13 - 22
a	13.9646 ± 0.0018 Å
b	13.9853 ± 0.0018 Å
c	19.18 ± 0.002 Å
α	89.865 ± 0.002°
β	69.684 ± 0.001°
γ	73.887 ± 0.001°
Cell volume	3356.4 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0908
Residual factor for significantly intense reflections	0.053
Weighted residual factors for significantly intense reflections	0.132
Weighted residual factors for all reflections included in the refinement	0.1578
Goodness-of-fit parameter for all reflections included in the refinement	1.008
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1517692.cif
123748	2014-09-12	cif/ Adding structures of 1517692 via cif-deposit CGI script.	1517692.cif