Information card for entry 7105417

Structure parameters

• Formula: C12 H20 Cu N6 O4
• Calculated formula: C12 H20 Cu N6 O4
• SMILES: [Cu]12(NC(=NC(=[NH]1)OCC)OCC)NC(=NC(=[NH]2)OCC)OCC
• Title of publication: Solvent-free microwave-assisted peroxidative oxidation of secondary alcohols to the corresponding ketones catalyzed by copper(ii) 2,4-alkoxy-1,3,5-triazapentadienato complexes.
• Authors of publication: Figiel, Paweł J; Kopylovich, Maximilian N; Lasri, Jamal; da Silva, M Fátima C Guedes; da Silva, João J R Fraústo; Pombeiro, Armando J L
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 2766 - 2768
• a: 12.6923 ± 0.0013 Å
• b: 8.2392 ± 0.001 Å
• c: 8.6199 ± 0.001 Å
• α: 90°
• β: 90.19 ± 0.002°
• γ: 90°
• Cell volume: 901.42 ± 0.18 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0778
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No