Information card for entry 4125726

Structure parameters

• Formula: C28 H33 Cl Mn N5 O6.5
• Calculated formula: C28 H33 Cl Mn N5 O6.5
• SMILES: [Mn]12345Oc6ccc(cc6C[N]2(Cc2[n]1cccc2)CC[N]3(Cc1[n]4cccc1)Cc1[n]5cccc1)C.Cl(=O)(=O)(=O)[O-].O.O
• 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: 9.5946 ± 0.0003 Å
• b: 16.4468 ± 0.0005 Å
• c: 18.9308 ± 0.0006 Å
• α: 98.641 ± 0.003°
• β: 104.363 ± 0.003°
• γ: 90.039 ± 0.002°
• Cell volume: 2858.82 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No