Information card for entry 7015347

Structure parameters

• Formula: C26 H50 Cu N12 O20 S2
• Calculated formula: C26 H50 Cu N12 O20 S2
• SMILES: c1(ccccc1N/N=C(\C(=O)C)C(=O)C)S(=O)(=O)[O-].[OH2][Cu]([N]#CN=C(N)N)([N]#CN=C(N)N)([OH2])([OH2])[OH2].O.O.O.c1(ccccc1N/N=C(/C(=O)C)C(=O)C)S(=O)(=O)[O-].O.O.O
• Title of publication: Complexes of copper(II) with 3-(ortho-substituted phenylhydrazo)pentane-2,4-diones: syntheses, properties and catalytic activity for cyclohexane oxidation.
• Authors of publication: Kopylovich, Maximilian N.; Nunes, Andreia C. C.; Mahmudov, Kamran T.; Haukka, Matti; Mac Leod, Tatiana C. O.; Martins, Luísa M D R S; Kuznetsov, Maxim L.; Pombeiro, Armando J. L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 2822 - 2836
• a: 6.91 ± 0.0006 Å
• b: 12.0491 ± 0.0013 Å
• c: 14.337 ± 0.002 Å
• α: 108.578 ± 0.007°
• β: 100.618 ± 0.007°
• γ: 104.892 ± 0.005°
• Cell volume: 1046.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0878
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 0.854
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No