Information card for entry 2021178

Structure parameters

• Chemical name: 3-(3-Chloro/bromophenyl)prop-2-enoic acid
• Formula: C9 H7 Br0.43 Cl0.57 O2
• Calculated formula: C9 H7 Br0.425 Cl0.575 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: 12.3957 ± 0.0008 Å
• b: 4.9381 ± 0.0002 Å
• c: 14.2102 ± 0.0012 Å
• α: 90°
• β: 94.871 ± 0.006°
• γ: 90°
• Cell volume: 866.68 ± 0.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0367
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No