Crystallography Open Database

Information card for entry 8103295

Preview

Coordinates	8103295.cif

Structure parameters

Formula	C24 H26 Cu N4 O10 S2
Calculated formula	C24 H26 Cu N4 O10 S2
SMILES	[Cu]12([n]3ccccc3C=[N]1c1ccc(S(=O)(=O)[O-])cc1)([n]1ccccc1C=[N]2c1ccc(S(=O)(=O)[O-])cc1)([OH2])[OH2].O.O
Title of publication	Crystal structure of diaquabis{4-[(2-pyridylmethylidene)amino]benzenesulfonato-k2N,N']copper(II) dihydrate, Cu(C12H9N2O3S)2(H2O)2 · 2H2O
Authors of publication	Xiu-Ju Yin; Miao Ou-Yang
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2012
Journal volume	227
Journal issue	1
Pages of publication	66
a	9.5382 ± 0.0015 Å
b	11.2574 ± 0.0018 Å
c	14.446 ± 0.002 Å
α	98.669 ± 0.002°
β	104.433 ± 0.002°
γ	104.77 ± 0.002°
Cell volume	1414 ± 0.4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.0341
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.0986
Goodness-of-fit parameter for all reflections included in the refinement	1.041
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
211175 (current)	2018-09-26	cif/ Removing _chemical_name_systematic and _chemical_name_common data items with placeholder values from 513 entries in range 8.	8103295.cif
176728	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 8.	8103295.cif
52260	2012-04-09	../uploads/cif-deposit/cod/cif Adding structures of 8103295 via cif-deposit CGI script.	8103295.cif