Information card for entry 2219724

Structure parameters

• Chemical name: 2,3-Dibromo-3-phenylpropionic acid
• Formula: C9 H8 Br2 O2
• Calculated formula: C9 H8 Br2 O2
• SMILES: Br[C@H]([C@@H](C(=O)O)Br)c1ccccc1.Br[C@@H]([C@H](C(=O)O)Br)c1ccccc1
• Title of publication: 2,3-Dibromo-3-phenylpropionic acid
• Authors of publication: Thong, Pui Yee; Lo, Kong Mun; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o1946
• a: 7.0278 ± 0.0001 Å
• b: 9.7105 ± 0.0001 Å
• c: 29.297 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1999.33 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.03
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.063
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes