Information card for entry 4348484

Structure parameters

• Formula: C31 H36 F3 Mn N6 O6 S
• Calculated formula: C31 H36 F3 Mn N6 O6 S
• Title of publication: Steric and Electronic Influence on Proton-Coupled Electron-Transfer Reactivity of a Mononuclear Mn(III)-Hydroxo Complex.
• Authors of publication: Rice, Derek B.; Wijeratne, Gayan B.; Burr, Andrew D.; Parham, Joshua D.; Day, Victor W.; Jackson, Timothy A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 16
• Pages of publication: 8110 - 8120
• a: 8.4929 ± 0.0005 Å
• b: 14.2757 ± 0.0008 Å
• c: 27.9728 ± 0.0016 Å
• α: 90°
• β: 96.229 ± 0.003°
• γ: 90°
• Cell volume: 3371.5 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1692
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No