Information card for entry 1544696

Structure parameters

• Chemical name: 2,3-Dibromo-3-phenylpropanoic acid
• Formula: C9 H8 Br2 O2
• Calculated formula: C9 H8 Br2 O2
• SMILES: Br[C@@H]([C@@H](Br)c1ccccc1)C(=O)O.Br[C@H]([C@H](Br)c1ccccc1)C(=O)O
• Title of publication: 2,3-Dibromo-3-phenylpropanoic acid: a monoclinic polymorph
• Authors of publication: Howard, Trent R.; Mendez-deMello, Kaleh A.; Cardenas, Allan Jay P.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161885
• a: 5.5382 ± 0.0002 Å
• b: 28.864 ± 0.0013 Å
• c: 6.6112 ± 0.0003 Å
• α: 90°
• β: 111.935 ± 0.001°
• γ: 90°
• Cell volume: 980.32 ± 0.07 ų
• Cell temperature: 106 ± 2 K
• Ambient diffraction temperature: 106 ± 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: 0.0356
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes