Information card for entry 4304805

Structure parameters

• Formula: C29 H40 Br8 Mn N O5
• Calculated formula: C29 H40 Br8 Mn N O5
• SMILES: [Mn]12(Oc3c(O1)c(Br)c(Br)c(Br)c3Br)(Oc1c(Br)c(Br)c(Br)c(Br)c1O2)[OH]C.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Reactions of Tetrabromocatecholatomanganese(III) Complexes with Dioxygen
• Authors of publication: Clarence J. Rolle; Kenneth I. Hardcastle; Jake D. Soper
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 1892 - 1894
• a: 14.9529 ± 0.0007 Å
• b: 14.6956 ± 0.0008 Å
• c: 17.7026 ± 0.0008 Å
• α: 90°
• β: 101.797 ± 0.002°
• γ: 90°
• Cell volume: 3807.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0301
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No