Information card for entry 1564380

Structure parameters

• Formula: C26 H26 F3 Mn N5 O5 S
• Calculated formula: C26 H26 F3 Mn N5 O5 S
• SMILES: [Mn]1234([n]5cccc6cccc(N1C(=O)C[N]2(Cc1[n]3c(ccc1)C)Cc1[n]4c(ccc1)C)c56)[OH2].S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Characterization and Chemical Reactivity of Room-Temperature-Stable MnIII-alkylperoxo Complexes
• Authors of publication: Opalade, Adedamola A.; Parham, Josh D.; Day, Victor W.; Jackson, Timothy A.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 22.4917 ± 0.0005 Å
• b: 10.2847 ± 0.0002 Å
• c: 12.0025 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2776.42 ± 0.11 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0452
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No