Information card for entry 7209814

Structure parameters

• Formula: C9 H7 Br O2
• Calculated formula: C9 H7 Br O2
• SMILES: Brc1ccc(cc1)/C=C/C(=O)O
• Title of publication: 4-Bromo-trans-cinnamic acid: structural characterisation and crystallographic investigation into the solid state [2 + 2] cycloaddition reaction and temperature induced phase transition
• Authors of publication: Yates, Jane L. R.; Sparkes, Hazel A.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 18
• Pages of publication: 3547
• a: 6.8994 ± 0.0004 Å
• b: 3.8566 ± 0.0002 Å
• c: 31.2021 ± 0.0019 Å
• α: 90°
• β: 90.571 ± 0.001°
• γ: 90°
• Cell volume: 830.19 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0379
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No