Information card for entry 7705393

Structure parameters

• Formula: C44.5 H56 Cu N2 O2
• Calculated formula: C44.5 H56 Cu N2 O2
• Title of publication: Distorted copper(ii) radicals with sterically hindered salens: electronic structure and aerobic oxidation of alcohols.
• Authors of publication: Kunert, R.; Philouze, C.; Berthiol, F.; Jarjayes, O.; Storr, T.; Thomas, F.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 37
• Pages of publication: 12990 - 13002
• a: 22.352 ± 0.003 Å
• b: 22.352 ± 0.003 Å
• c: 33.005 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 16490 ± 5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.1204
• Residual factor for significantly intense reflections: 0.0593
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No