Crystallography Open Database

Information card for entry 7222362

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Structure parameters

Formula	C16 H16 Cu N8 O7 S
Calculated formula	C16 H16 Cu N8 O7 S
SMILES	[Cu]12(OC3NC(=O)NC(=O)C=3N=[N]1c1c(S(=O)(=O)O2)cccc1)([n]1cc[nH]c1)[n]1c[nH]cc1.O
Title of publication	Arylhydrazones of Barbituric Acid: synthesis, coordination ability and catalytic activity of their CoII/III and CuII complexes toward peroxidative oxidation of alkanes
Authors of publication	Palmucci, Jessica; Mahmudov, Kamran T.; Guedes da Silva, M. Fátima C.; Martins, Luísa Margarida; Marchetti, Fabio; Pettinari, Claudio; Pombeiro, Armando J. L.
Journal of publication	RSC Adv.
Year of publication	2015
a	8.6884 ± 0.0017 Å
b	11.586 ± 0.002 Å
c	20.943 ± 0.004 Å
α	90°
β	97.642 ± 0.007°
γ	90°
Cell volume	2089.5 ± 0.7 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.0735
Residual factor for significantly intense reflections	0.0555
Weighted residual factors for significantly intense reflections	0.1486
Weighted residual factors for all reflections included in the refinement	0.1603
Goodness-of-fit parameter for all reflections included in the refinement	1.067
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
301865 (current)	2025-08-22	Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure.	7222362.cif
159058	2015-09-30	cif/ Adding structures of 7222358, 7222359, 7222360, 7222361, 7222362, 7222363 via cif-deposit CGI script.	7222362.cif