Information card for entry 7129779

Structure parameters

• Formula: C30 H101 Br2 Cu6 Mn N6 O38.5 S6
• Calculated formula: C30 H74 Br2 Cu6 Mn N6 O25 S6
• SMILES: [Mn]12345[OH]6[Cu]789[Br]%10[Cu]%11%12([OH]59)[NH2][C@@H](C(=O)O%11)C(C)(C)SSC(C)(C)[C@H]5[NH2][Cu]9%11(OC5=O)[Br]5[Cu]%13([NH2][C@@H](C(=O)O%13)C(SSC([C@@H]([NH2]7)C(=O)O8)(C)C)(C)C)([OH]19)[OH]2[Cu]15([NH2][C@@H](C(=O)O1)C(SSC([C@H]1[NH2][Cu]6%10([OH]3%12)OC1=O)(C)C)(C)C)[OH]4%11.O.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: 15.134 ± 0.002 Å
• b: 15.134 ± 0.002 Å
• c: 27.686 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 5491.6 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0455
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1068
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.4148 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No