Information card for entry 7055177

Structure parameters

• Formula: C26 H28 Cu F6 N12 O12 S4
• Calculated formula: C26 H28 Cu F6 N12 O12 S4
• Title of publication: V(iv), Fe(ii), Ni(ii) and Cu(ii) complexes bearing 2,2,2-tris(pyrazol-1-yl)ethyl methanesulfonate: application as catalysts for the cyclooctane oxidation
• Authors of publication: Silva, Telma F. S.; Rocha, Bruno G. M.; Guedes da Silva, M. Fátima C.; Martins, Luísa M. D. R. S.; Pombeiro, Armando J. L.
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 1
• Pages of publication: 528
• a: 8.2321 ± 0.0007 Å
• b: 9.8695 ± 0.0008 Å
• c: 12.5776 ± 0.001 Å
• α: 101.763 ± 0.003°
• β: 103.543 ± 0.002°
• γ: 100.003 ± 0.003°
• Cell volume: 945.92 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1943
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 0.935
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No