Crystallography Open Database

Information card for entry 7222358

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Structure parameters

Formula	C20 H26 N8 Na2 O18 S2
Calculated formula	C20 H26 N8 Na2 O18 S2
SMILES	[Na]12([O]=C3C(=NNc4c(cccc4)S(=O)(=O)O1)C(=O)NC(=O)N3)([OH2])([OH2])[OH2][Na]1([O]=C3C(=NNc4c(cccc4)S(=O)(=O)O1)C(=O)NC(=O)N3)([OH2])([OH2])[OH2]2
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	8.272 ± 0.0009 Å
b	10.0598 ± 0.0008 Å
c	10.6312 ± 0.0008 Å
α	63.001 ± 0.004°
β	74.356 ± 0.005°
γ	76.484 ± 0.005°
Cell volume	752.64 ± 0.12 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 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	0.0525
Residual factor for significantly intense reflections	0.0396
Weighted residual factors for significantly intense reflections	0.0943
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	0.955
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
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.	7222358.cif
159058	2015-09-30	cif/ Adding structures of 7222358, 7222359, 7222360, 7222361, 7222362, 7222363 via cif-deposit CGI script.	7222358.cif