Information card for entry 2214332

Structure parameters

• Chemical name: (E)-2-(4-Bromophenyl)-3-o-tolylacrylic acid
• Formula: C16 H13 Br O2
• Calculated formula: C16 H13 Br O2
• SMILES: Brc1ccc(C(=C/c2c(cccc2)C)\C(=O)O)cc1
• Title of publication: (<i>E</i>)-2-(4-Bromophenyl)-3-<i>o</i>-tolylacrylic acid
• Authors of publication: Hussain, Mukhtiar; Hanif Muhammad; Ali, Saqib; VanDerveer, Don
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3169 - o3169
• a: 6.0641 ± 0.0012 Å
• b: 15.208 ± 0.003 Å
• c: 15.187 ± 0.003 Å
• α: 90°
• β: 91.98 ± 0.03°
• γ: 90°
• Cell volume: 1399.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0486
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.113
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes