Information card for entry 4304804

Structure parameters

• Formula: C34 H48 Br8 Mn N O6
• Calculated formula: C34 H48 Br8 Mn N O6
• SMILES: c12c(c(c(c(c1O[Mn]1(O2)Oc2c(c(c(c(c2O1)Br)Br)Br)Br)Br)Br)Br)Br.C(=O)(C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.C(=O)(C)C
• 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: 24.9684 ± 0.0019 Å
• b: 10.9339 ± 0.0008 Å
• c: 19.823 ± 0.002 Å
• α: 90°
• β: 126.058 ± 0.002°
• γ: 90°
• Cell volume: 4374.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0507
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No