Information card for entry 2213290

Structure parameters

• Chemical name: 3-(4-Bromophenyl)-2-ethylacrylic acid
• Formula: C11 H11 Br O2
• Calculated formula: C11 H11 Br O2
• SMILES: Brc1ccc(cc1)/C=C(CC)\C(=O)O
• Title of publication: 3-(4-Bromophenyl)-2-ethylacrylic acid
• Authors of publication: Niaz Muhammed; Zia-ur-Rehman; Saqib Ali; Meetsma, Auke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2557 - o2558
• a: 11.9803 ± 0.0009 Å
• b: 5.0008 ± 0.0004 Å
• c: 16.986 ± 0.001 Å
• α: 90°
• β: 101.88 ± 0.001°
• γ: 90°
• Cell volume: 995.85 ± 0.12 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.065
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes