Crystallography Open Database

Information card for entry 1517294

Preview

Coordinates	1517294.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H14 Cl2 Cu N2 O5 S2
Calculated formula	C22 H14 Cl2 Cu N2 O5 S2
SMILES	[Cu]1(OC(=O)c2sc(Cl)cc2)(OC(=O)c2sc(Cl)cc2)([OH2])[n]2cccc3c2c2[n]1cccc2cc3
Title of publication	Synthesis, crystal structures and supramolecular architectures of square pyramidal Cu(II) complexes containing aromatic chelating N,N'-donor ligands
Authors of publication	Jennifer, Samson Jegan; Muthiah, Packianathan Thomas
Journal of publication	Chemistry Central Journal
Year of publication	2014
Journal volume	8
Journal issue	1
Pages of publication	42
a	13.4364 ± 0.0003 Å
b	10.4855 ± 0.0003 Å
c	20.039 ± 0.0004 Å
α	90°
β	123.741 ± 0.001°
γ	90°
Cell volume	2347.69 ± 0.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	7
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	0.061
Residual factor for significantly intense reflections	0.0375
Weighted residual factors for significantly intense reflections	0.093
Weighted residual factors for all reflections included in the refinement	0.106
Goodness-of-fit parameter for all reflections included in the refinement	1.02
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
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1517294.cif
121383	2014-08-05	cif/ Adding structures of 1517294 via cif-deposit CGI script.	1517294.cif