Information card for entry 2236654

Structure parameters

• Chemical name: 1,4-Dibromobutane-2,3-dione
• Formula: C4 H4 Br2 O2
• Calculated formula: C4 H4 Br2 O2
• SMILES: BrCC(=O)C(=O)CBr
• Title of publication: 1,4-Dibromobutane-2,3-dione
• Authors of publication: Zai, De-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3245
• a: 6.945 ± 0.001 Å
• b: 5.542 ± 0.001 Å
• c: 17.238 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 663.48 ± 0.19 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1332
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.0869
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes