Information card for entry 7129780

Structure parameters

• Formula: C30 H101 Br2 Co Cu6 N6 O38.5 S6
• Calculated formula: C30 H72 Br2 Co Cu6 N6 O24 S6
• SMILES: [Co]12345[OH]6[Cu]789[Br][Cu]%10%11([NH2][C@@H](C(=O)O%11)C(SSC([C@H]%11[NH2][Cu]%12%13([Br]%14[Cu]%15([NH2][C@@H](C(=O)O%15)C(SSC([C@@H]([NH2]7)C(=O)O9)(C)C)(C)C)([OH]3[Cu]3%14([NH2][C@@H](C(=O)O3)C(SSC([C@H]3[NH2][Cu]6([OH]2%10)OC3=O)(C)C)(C)C)[OH]5%13)[OH]4%12)OC%11=O)(C)C)(C)C)[OH]18.O.O.O.O.O.O
• 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