Crystallography Open Database

Information card for entry 1517693

Preview

Coordinates	1517693.cif

Structure parameters

Formula	C66 H58 N18 O15 Zn
Calculated formula	C66 H58 N18 O15 Zn
SMILES	[Zn]1234([N](Cc5ccccc5)(Cc5[n]1c1c([nH]5)cccc1)Cc1[n]2c2c([nH]1)cccc2)[N](Cc1ccccc1)(Cc1[nH]c2ccccc2[n]31)Cc1[nH]c2ccccc2[n]41.[O-]c1c(N(=O)=O)cc(N(=O)=O)cc1N(=O)=O.[O-]c1c(cc(N(=O)=O)cc1N(=O)=O)N(=O)=O.O(CC)CC.N#CC.N#CC
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	9.0858 ± 0.0019 Å
b	14.183 ± 0.003 Å
c	27.894 ± 0.006 Å
α	97.17 ± 0.003°
β	90.767 ± 0.003°
γ	97.217 ± 0.003°
Cell volume	3536.6 ± 1.3 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	0.1327
Residual factor for significantly intense reflections	0.0621
Weighted residual factors for significantly intense reflections	0.1378
Weighted residual factors for all reflections included in the refinement	0.1603
Goodness-of-fit parameter for all reflections included in the refinement	0.9
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.	1517693.cif
123749	2014-09-12	cif/ Adding structures of 1517693 via cif-deposit CGI script.	1517693.cif