Information card for entry 7030693

Structure parameters

• Formula: C12 H14 N6 O3 S
• Calculated formula: C12 H14 N6 O3 S
• SMILES: C(COS(=O)(=O)C)(n1cccn1)(n1cccn1)n1cccn1
• 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: 7.7397 ± 0.0016 Å
• b: 12.757 ± 0.003 Å
• c: 14.957 ± 0.003 Å
• α: 90°
• β: 103.719 ± 0.012°
• γ: 90°
• Cell volume: 1434.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7002621
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No