Information card for entry 7720014

Structure parameters

• Chemical name: BP_Mn1_PhIO
• Formula: C122 H161.5 F6 Mn3 N7.5 O11 P
• Calculated formula: C122 H161.5 F6 Mn3 N7.5 O11 P
• Title of publication: Crystallographic Evidence of a Trinuclear (salen)Manganese(IV/III/IV)-μ-Oxo Formed during Catalytic C(sp3)–H Oxidation Reactions
• Authors of publication: Paul, Bhaswati; Dabare, Kusalvin; Bocarsly, Joshua D.; Mills, L. Reginald
• Journal of publication: Dalton Transactions
• Year of publication: 2026
• a: 13.8836 ± 0.0002 Å
• b: 19.2316 ± 0.0003 Å
• c: 23.6564 ± 0.0004 Å
• α: 102.862 ± 0.001°
• β: 98.722 ± 0.001°
• γ: 97.824 ± 0.001°
• Cell volume: 5991.32 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1867
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No