Information card for entry 7720013

Structure parameters

• Chemical name: BP_Mn4_NaPz
• Formula: C78 H102.5 F6 Mn2 N7.5 O5.5 P
• Calculated formula: C75 H97 F6 Mn2 N6 O5 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: 17.5632 ± 0.0004 Å
• b: 21.6143 ± 0.0004 Å
• c: 23.7547 ± 0.0005 Å
• α: 105.262 ± 0.001°
• β: 95.103 ± 0.001°
• γ: 113.618 ± 0.001°
• Cell volume: 7775.8 ± 0.3 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: 0.101
• Residual factor for significantly intense reflections: 0.0759
• Weighted residual factors for significantly intense reflections: 0.2048
• Weighted residual factors for all reflections included in the refinement: 0.2188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No