Information card for entry 7222362

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 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/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 Fobs: No