Information card for entry 4130335

Structure parameters

• Formula: C37 H40.11 Cl5 Cu2 F12 N6.89 O2.78 Sb2
• Calculated formula: C37 H40.114 Cl5 Cu2 F12 N6.886 O2.772 Sb2
• Title of publication: Peroxo and Superoxo Moieties Bound to Copper Ion: Electron-Transfer Equilibrium with a Small Reorganization Energy.
• Authors of publication: Cao, Rui; Saracini, Claudio; Ginsbach, Jake W.; Kieber-Emmons, Matthew T; Siegler, Maxime A.; Solomon, Edward I.; Fukuzumi, Shunichi; Karlin, Kenneth D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 22
• Pages of publication: 7055 - 7066
• a: 9.5135 ± 0.0002 Å
• b: 13.842 ± 0.0003 Å
• c: 20.1911 ± 0.0005 Å
• α: 106.146 ± 0.002°
• β: 93.216 ± 0.002°
• γ: 107.792 ± 0.002°
• Cell volume: 2402.75 ± 0.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0339
• Residual factor for significantly intense reflections: 0.0264
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0665
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No