Information card for entry 4125510

Structure parameters

• Formula: C30 H40 Cl Mn N5 O11
• Calculated formula: C30 H40 Cl Mn N5 O11
• Title of publication: Switching between Inner- and Outer-Sphere PCET Mechanisms of Small-Molecule Activation: Superoxide Dismutation and Oxygen/Superoxide Reduction Reactivity Deriving from the Same Manganese Complex.
• Authors of publication: Kenkel, Isabell; Franke, Alicja; Dürr, Maximilian; Zahl, Achim; Dücker-Benfer, Carlos; Langer, Jens; Filipović, Milos R; Yu, Meng; Puchta, Ralph; Fiedler, Stephanie R.; Shores, Matthew P.; Goldsmith, Christian R.; Ivanović-Burmazović, Ivana
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 4
• Pages of publication: 1472 - 1484
• a: 9.1273 ± 0.0002 Å
• b: 21.7763 ± 0.0006 Å
• c: 17.9055 ± 0.0006 Å
• α: 90°
• β: 91.652 ± 0.003°
• γ: 90°
• Cell volume: 3557.4 ± 0.17 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0595
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No