Information card for entry 7222359

Structure parameters

• Formula: C13 H18 Cu N6 O8
• Calculated formula: C13 H18 Cu N6 O8
• SMILES: c12ccccc1[N]1=NC3C(=O)NC(=O)NC=3O[Cu]1([n]1cc[nH]c1)O2.O.O.O.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: 7.7709 ± 0.0009 Å
• b: 9.7428 ± 0.0014 Å
• c: 12.4498 ± 0.0015 Å
• α: 80.753 ± 0.006°
• β: 73.757 ± 0.006°
• γ: 75.927 ± 0.007°
• Cell volume: 873.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No