Information card for entry 2239601

Structure parameters

• Chemical name: 2,5-Dibromo-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione
• Formula: C8 H6 Br2 O4
• Calculated formula: C8 H6 Br2 O4
• SMILES: COC1=C(Br)C(=O)C(=C(C1=O)Br)OC
• Title of publication: 2,5-Dibromo-3,6-dimethoxycyclohexa-2,5-diene-1,4-dione
• Authors of publication: Orhan, Ersin; Garci, Amine; Therrien, Bruno
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 6
• Pages of publication: o715
• a: 9.4456 ± 0.0009 Å
• b: 5.4877 ± 0.0003 Å
• c: 10.0341 ± 0.0009 Å
• α: 90°
• β: 113.846 ± 0.007°
• γ: 90°
• Cell volume: 475.71 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0333
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0666
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes