Information card for entry 7030694

Structure parameters

• Formula: C11 H12 Cl2 Cu N6 O
• Calculated formula: C11 H12 Cl2 Cu N6 O
• SMILES: C12(CO)n3ccc[n]3[Cu]([n]3cccn13)([n]1cccn21)(Cl)Cl
• 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: 14.902 ± 0.005 Å
• b: 13.026 ± 0.005 Å
• c: 16.7628 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3253.9 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1135
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7002622
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No