Information card for entry 4119477

Structure parameters

• Common name: michael066
• Formula: C56 H64.65 B Cl1.34 Mn N4 O2.33 S
• Calculated formula: C55.993 H64.648 B Cl1.338 Mn N4 O2.331 S
• 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: 12.8928 ± 0.0018 Å
• b: 14.433 ± 0.002 Å
• c: 15.069 ± 0.003 Å
• α: 71.085 ± 0.01°
• β: 77.463 ± 0.01°
• γ: 82.463 ± 0.009°
• Cell volume: 2583.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2391
• Residual factor for significantly intense reflections: 0.1004
• Weighted residual factors for significantly intense reflections: 0.1919
• Weighted residual factors for all reflections included in the refinement: 0.2365
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No