Information card for entry 7222360

Structure parameters

• Formula: C40 H52 Co3 N16 O30
• Calculated formula: C40 H52 Co3 N16 O30
• SMILES: c12ccccc2[N]2=NC3C(=O)NC(=O)NC=3O[Co]342([N](=NC2=C(NC(=O)NC2=O)O3)c2c(O4)cccc2)O1.[Co]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O.c12ccccc1[N]1=NC3C(=O)NC(=O)NC=3O[Co]341([N](=NC1=C(NC(=O)NC1=O)O4)c1c(O3)cccc1)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: 10.8762 ± 0.0018 Å
• b: 12.0409 ± 0.0017 Å
• c: 12.2165 ± 0.0019 Å
• α: 79.36 ± 0.008°
• β: 65.192 ± 0.008°
• γ: 68.57 ± 0.008°
• Cell volume: 1350.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1549
• Residual factor for significantly intense reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.3017
• Weighted residual factors for all reflections included in the refinement: 0.3259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No