Information card for entry 7058081

Structure parameters

• Formula: C52 H74 Br4 Cu4 N6 O14
• Calculated formula: C52 H74 Br4 Cu4 N6 O14
• 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: 11.3423 ± 0.001 Å
• b: 11.3744 ± 0.001 Å
• c: 24.43 ± 0.002 Å
• α: 90°
• β: 100.142 ± 0.003°
• γ: 90°
• Cell volume: 3102.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0707
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No