Information card for entry 7709127

Structure parameters

• Formula: C57 H69 Cu3 F18 N9 O26.77 S6
• Calculated formula: C57 H69 Cu3 F18 N9 O26.773 S6
• Title of publication: Influence of the Spatial Distribution of Copper Sites on the Selectivity of the Oxygen Reduction Reaction
• Authors of publication: Smits, Nicole; Rademaker, Dana; Konovalov, Andrey; Siegler, Maxime; Hetterscheid, Dennis
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 18.4026 ± 0.0004 Å
• b: 29.9073 ± 0.0005 Å
• c: 16.2508 ± 0.0003 Å
• α: 90°
• β: 107.605 ± 0.002°
• γ: 90°
• Cell volume: 8525.1 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0774
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No