Information card for entry 7058080

Structure parameters

• Formula: C46 H64 Br4 Cu4 N6 O15.5
• Calculated formula: C46 H64 Br4 Cu4 N6 O15.5
• Title of publication: Mapping the working route of phosphate monoester hydrolysis catalyzed by copper based models with special emphasis on the role of oxoanions by experimental and theoretical studies
• Authors of publication: Dasgupta, Sanchari; Aullón, Gabriel; Zangrando, Ennio; Das, Debasis
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 6
• Pages of publication: 2501
• a: 12.401 ± 0.003 Å
• b: 19.901 ± 0.006 Å
• c: 13.776 ± 0.004 Å
• α: 90°
• β: 107.718 ± 0.005°
• γ: 90°
• Cell volume: 3238.5 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1357
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1518
• Weighted residual factors for all reflections included in the refinement: 0.1844
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No