Information card for entry 1564381

Structure parameters

• Formula: C37 H38 F3 Mn N6 O6 S
• Calculated formula: C37 H38 F3 Mn N6 O6 S
• SMILES: [Mn]1234(OOC(C)(C)c5ccccc5)[n]5cccc6cccc(N1C(=O)C[N]2(Cc1[n]3c(ccc1)C)Cc1[n]4c(ccc1)C)c56.S(=O)(=O)([O-])C(F)(F)F.N#CC
• 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: 8.8894 ± 0.0004 Å
• b: 12.1129 ± 0.0005 Å
• c: 18.7531 ± 0.0009 Å
• α: 81.779 ± 0.003°
• β: 82.588 ± 0.003°
• γ: 72.703 ± 0.003°
• Cell volume: 1900.13 ± 0.15 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0873
• Residual factor for significantly intense reflections: 0.0766
• Weighted residual factors for significantly intense reflections: 0.22
• Weighted residual factors for all reflections included in the refinement: 0.2282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No