Information card for entry 2021179

Structure parameters

• Chemical name: 3-(3-Chloro/bromophenyl)prop-2-enoic acid
• Formula: C9 H7 Br0.49 Cl0.51 O2
• Calculated formula: C9 H7 Br0.494 Cl0.506 O2
• Title of publication: Polymorphic phase transformations of 3-chloro-<i>trans</i>-cinnamic acid and its solid solution with 3-bromo-<i>trans</i>-cinnamic acid
• Authors of publication: Khoj, Manal A.; Hughes, Colan E.; Harris, Kenneth D. M.; Kariuki, Benson M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 8
• a: 19.054 ± 0.005 Å
• b: 3.9451 ± 0.0007 Å
• c: 24.661 ± 0.005 Å
• α: 90°
• β: 111.81 ± 0.03°
• γ: 90°
• Cell volume: 1721.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes