Crystallography Open Database

Information card for entry 1508180

Preview

Coordinates	1508180.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H44 Cd N18 O16
Calculated formula	C56 H44 Cd N18 O16
SMILES	c12cccc3c4[nH]c5ccccc5[n]4[Cd]45([n]23)([n]2c1[nH]c1ccccc21)[n]1c(c2cccc(c3[nH]c6ccccc6[n]43)[n]52)[nH]c2ccccc12.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O.CN(C)C=O.CN(C)C=O
Title of publication	Two zinc(II) and cadmium(II) complexes based on the V-shaped ligand 2,6-bis(2-benzimidazolyl)pyridine: Synthesis, crystal structure, DNA-binding properties and antioxidant activities
Authors of publication	Wu, Hui-Lu; Yuan, Jing-Kun; Huang, Xing-Cai; Kou, Fan; Liu, Bin; Jia, Fei; Wang, Kai-Tong; Bai, Ying
Journal of publication	Inorganica Chimica Acta
Year of publication	2012
Journal volume	390
Pages of publication	12 - 21
a	14.255 ± 0.003 Å
b	26.996 ± 0.005 Å
c	20.182 ± 0.006 Å
α	90°
β	132.768 ± 0.018°
γ	90°
Cell volume	5702 ± 3 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 2 K
Number of distinct elements	5
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	0.034
Residual factor for significantly intense reflections	0.0299
Weighted residual factors for significantly intense reflections	0.0719
Weighted residual factors for all reflections included in the refinement	0.0735
Goodness-of-fit parameter for all reflections included in the refinement	1.086
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.	1508180.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1508180.cif
62726	2012-07-09	cif/ Adding structures of 1508180 via cif-deposit CGI script.	1508180.cif