Information card for entry 7030695

Structure parameters

• Formula: C24 H28 Cl4 Cu2 N12 O6 S2
• Calculated formula: C24 H28 Cl4 Cu2 N12 O6 S2
• SMILES: C1(n2ccc[n]2[Cu]2(Cl)([Cl][Cu]3(Cl)([Cl]2)[n]2cccn2C(COS(=O)(=O)C)(n2ccc[n]32)n2cccn2)[n]2n1ccc2)(n1cccn1)COS(=O)(=O)C
• Title of publication: CuII complexes bearing the 2,2,2-tris(1-pyrazolyl)ethanol or 2,2,2-tris(1-pyrazolyl)ethyl methanesulfonate scorpionates. X-Ray structural characterization and application in the mild catalytic peroxidative oxidation of cyclohexane
• Authors of publication: Silva, Telma F. S.; Mishra, Gopal S.; Guedes da Silva, M. Fátima; Wanke, Riccardo; Martins, Luísa M. D. R. S.; Pombeiro, Armando J. L.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 42
• Pages of publication: 9207 - 9215
• a: 8.9521 ± 0.0007 Å
• b: 18.7943 ± 0.0018 Å
• c: 10.2236 ± 0.001 Å
• α: 90°
• β: 98.085 ± 0.006°
• γ: 90°
• Cell volume: 1703 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7002623
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No