Information card for entry 7209815

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: 6.8823 ± 0.0002 Å
• b: 3.9043 ± 0.0001 Å
• c: 31.4618 ± 0.0012 Å
• α: 90°
• β: 90.077 ± 0.003°
• γ: 90°
• Cell volume: 845.4 ± 0.05 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 ± 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: 0.0413
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No