Information card for entry 4304803

Structure parameters

• Formula: C12 Br6 O4
• Calculated formula: C12 Br6 O4
• SMILES: Brc1c2c(c(Br)c(Br)c1Br)OC1=C(Br)C(=O)C(=O)C(Br)=C1O2
• 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: 9.4867 ± 0.0002 Å
• b: 12.5747 ± 0.0003 Å
• c: 12.9018 ± 0.0003 Å
• α: 90°
• β: 102.759 ± 0.001°
• γ: 90°
• Cell volume: 1501.08 ± 0.06 ų
• Cell temperature: 172 ± 2 K
• Ambient diffraction temperature: 172 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0731
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No