Information card for entry 1571176

Structure parameters

• Formula: C94 H115 Cu4 N5 O12.25
• Calculated formula: C94 H115 Cu4 N5 O12.25
• Title of publication: Reversible dioxygen uptake at [Cu4] clusters
• Authors of publication: Osei, Manasseh Kusi; Mirzaei, Saber; Mirzaei, M. Saeed; Valles, Agustin; Hernández Sánchez, Raúl
• Journal of publication: Chemical Science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 14
• Pages of publication: 5327 - 5332
• a: 14.3434 ± 0.0003 Å
• b: 18.4638 ± 0.0005 Å
• c: 19.1152 ± 0.0005 Å
• α: 107.861 ± 0.002°
• β: 104.915 ± 0.002°
• γ: 94.308 ± 0.002°
• Cell volume: 4590.2 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1907
• Residual factor for significantly intense reflections: 0.1052
• Weighted residual factors for significantly intense reflections: 0.2911
• Weighted residual factors for all reflections included in the refinement: 0.3509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No