Information card for entry 7129780

Structure parameters

• Formula: C60 H202 Br4 Co2 Cu12 N12 O77 S12
• Calculated formula: C60 H144 Br4 Co2 Cu12 N12 O48 S12
• Title of publication: Serendipitous formation of oxygen-bridged CuII6M (M = MnII, CoII) double cubanes showing electrocatalytic water oxidation
• Authors of publication: San Esteban, Anna Carissa M.; Kuwamura, Naoto; Yoshinari, Nobuto; Konno, Takumi
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 15.098 ± 0.0007 Å
• b: 15.098 ± 0.0007 Å
• c: 55.4613 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 10948.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 0.892
• Diffraction radiation wavelength: 0.4148 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No