Information card for entry 2001649

Structure parameters

• Formula: C4 H5 Br O4
• Calculated formula: C4 H5 Br O4
• SMILES: OC(=O)C[C@H](C(=O)O)Br
• Title of publication: (<i>R</i>)-2-Bromo-1,4-butanedioic acid
• Authors of publication: Britten, J. F.; Howard-Lock, H. E.; Leblanc, D.; Lock, C. J. L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 6
• Pages of publication: 1222 - 1224
• a: 7.578 ± 0.002 Å
• b: 8.735 ± 0.002 Å
• c: 9.371 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 620.3 ± 0.3 ų
• Cell temperature: 296 ± 1 K
• Number of distinct elements: 4
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for significantly intense reflections: 0.0424
• Weighted residual factors for significantly intense reflections: 0.0419
• Goodness-of-fit parameter for significantly intense reflections: 1.97
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No