Information card for entry 4119478

Structure parameters

• Common name: ben07
• Formula: C69 H92 F12 Mn2 N8 O4 P2 S2
• Calculated formula: C69 H92 F12 Mn2 N8 O4 P2 S2
• Title of publication: Correlation Between Structural, Spectroscopic, and Reactivity Properties Within a Series of Structurally Analogous Metastable Manganese(III)-Alkylperoxo Complexes
• Authors of publication: Michael K. Coggins; Vlad Martin-Diaconescu; Serena DeBeer; Julie A. Kovacs
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4260 - 4272
• a: 10.5559 ± 0.0008 Å
• b: 14.0937 ± 0.001 Å
• c: 23.9583 ± 0.0016 Å
• α: 90°
• β: 94.56 ± 0.004°
• γ: 90°
• Cell volume: 3553 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• 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: 0.1382
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.2088
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No