Crystallography Open Database

Information card for entry 1556625

Preview

Coordinates	1556625.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H20 Cu N2 O5 S
Calculated formula	C20 H20 Cu N2 O5 S
SMILES	c12ccccc1[N]1[Cu]([n]3ccccc3)(Oc3c(C=1)cccc3)(OS2(=O)=O)[OH]CC
Title of publication	Syntheses, Structures, and Catalytic Hydrocarbon Oxidation Properties of N-Heterocycle-Sulfonated Schiff Base Copper(II) Complexes
Authors of publication	Hazra, S.; Rocha, B.G.M.; Guedes da Silva, M.F.C.; Karmakar, A.; Pombeiro, A.J.L.
Journal of publication	Inorganics
Year of publication	2019
Journal volume	7
Pages of publication	17
a	9.5036 ± 0.0004 Å
b	18.3619 ± 0.0008 Å
c	11.339 ± 0.0005 Å
α	90°
β	91.883 ± 0.002°
γ	90°
Cell volume	1977.63 ± 0.15 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0594
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0759
Weighted residual factors for all reflections included in the refinement	0.0838
Goodness-of-fit parameter for all reflections included in the refinement	1.017
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
245261 (current)	2019-12-17	cif/ Adding structures of 1556624, 1556625, 1556626, 1556627, 1556628 via cif-deposit CGI script.	1556625.cif