Crystallography Open Database

Information card for entry 1556628

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Structure parameters

Formula	C32 H36 Cu2 N4 O10 S2
Calculated formula	C32 H36 Cu2 N4 O10 S2
SMILES	c12ccccc2S(=O)(=O)O[Cu]2([N]1=Cc1ccccc1O2)([NH]1CC[NH](CC1)[Cu]12([N](c3c(cccc3)S(=O)(=O)O2)=Cc2ccccc2O1)[OH]C)[OH]C
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	6.9512 ± 0.0009 Å
b	18.534 ± 0.002 Å
c	13.4906 ± 0.0015 Å
α	90°
β	100.283 ± 0.003°
γ	90°
Cell volume	1710.1 ± 0.3 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	0.1145
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.0901
Weighted residual factors for all reflections included in the refinement	0.1035
Goodness-of-fit parameter for all reflections included in the refinement	0.92
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1556628.cif
245261	2019-12-17	cif/ Adding structures of 1556624, 1556625, 1556626, 1556627, 1556628 via cif-deposit CGI script.	1556628.cif