Information card for entry 7222358

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 ų
• 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 Fobs: No