Information card for entry 7209817

Structure parameters

• Formula: C20.8 H18 Br2 O4.9
• Calculated formula: C20.8 H18 Br2 O4.9
• 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: 11.318 ± 0.0004 Å
• b: 11.3592 ± 0.0004 Å
• c: 16.8666 ± 0.0006 Å
• α: 98.753 ± 0.003°
• β: 102.761 ± 0.003°
• γ: 103.029 ± 0.003°
• Cell volume: 2013.34 ± 0.13 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No