Information card for entry 2210389

Structure parameters

• Chemical name: 2-Bromofumaric acid
• Formula: C4 H3 Br O4
• Calculated formula: C4 H3 Br O4
• SMILES: Br/C(=C\C(=O)O)C(=O)O
• Title of publication: 2-Bromofumaric acid
• Authors of publication: Fischer, Andreas
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o4190 - o4191
• a: 7.829 ± 0.0004 Å
• b: 8.3791 ± 0.0004 Å
• c: 10.2443 ± 0.0003 Å
• α: 69.572 ± 0.004°
• β: 70.383 ± 0.003°
• γ: 79.963 ± 0.004°
• Cell volume: 591.97 ± 0.05 ų
• Cell temperature: 299 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0749
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0633
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No