Information card for entry 7222361

Structure parameters

• Formula: C19 H18 Co N10 O6 S
• Calculated formula: C19 H18 Co N10 O6 S
• SMILES: [Co]12(OC3NC(=O)NC(=O)C=3N=[N]2c2c(S(=O)(=O)O1)cccc2)([n]1cc[nH]c1)([n]1cc[nH]c1)[n]1cc[nH]c1
• 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: 18.9274 ± 0.001 Å
• b: 8.6362 ± 0.0005 Å
• c: 16.9906 ± 0.001 Å
• α: 90°
• β: 105.753 ± 0.002°
• γ: 90°
• Cell volume: 2673 ± 0.3 ų
• 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.141
• Residual factor for significantly intense reflections: 0.0852
• Weighted residual factors for significantly intense reflections: 0.2114
• Weighted residual factors for all reflections included in the refinement: 0.2386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No