Crystallography Open Database

Information card for entry 4504230

Preview

Coordinates	4504230.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H22 Cl2 Cu N6 O10
Calculated formula	C24 H22 Cl2 Cu N6 O10
SMILES	c1c(ccc[n]1[Cu]([n]1cc(ccc1)c1[nH]c2c(cccc2)n1)([OH2])([OH2])(OCl(=O)(=O)=O)OCl(=O)(=O)=O)c1[nH]c2c(cccc2)n1
Title of publication	Dimension Increase via Hydrogen Bonding and Weak Coordination Interactions from Simple Complexes of 2-(Pyridyl)benzimidazole Ligands
Authors of publication	Li, Xiang-Ping; Pan, Mei; Zheng, Sheng-Run; Liu, Yong-Ru; He, Qi-Ting; Kang, Bei-Sheng; Su, Cheng-Yong
Journal of publication	Crystal Growth & Design
Year of publication	2007
Journal volume	7
Journal issue	12
Pages of publication	2481
a	10.714 ± 0.002 Å
b	16.729 ± 0.002 Å
c	7.669 ± 0.003 Å
α	90°
β	96.5°
γ	90°
Cell volume	1365.7 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
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	0.0656
Residual factor for significantly intense reflections	0.0494
Weighted residual factors for significantly intense reflections	0.1227
Weighted residual factors for all reflections included in the refinement	0.134
Goodness-of-fit parameter for all reflections included in the refinement	0.975
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
179577 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/42.	4504230.cif
120110	2014-07-12	Adding DOIs to range 4/50 structures.	4504230.cif
44981	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 4504225, 4504226, 4504227, 4504228, 4504229, 4504230, 4504231, 4504232, 4504233, 4504234 via cif-deposit CGI script.	4504230.cif