Information card for entry 2241586

Structure parameters

• Chemical name: (2<i>E</i>)-3-(2-Bromophenyl)-2-phenylprop-2-enoic acid
• Formula: C15 H11 Br O2
• Calculated formula: C15 H11 Br O2
• SMILES: c1(ccccc1/C=C(/C(=O)O)c1ccccc1)Br
• Title of publication: Investigations of new potential photo-acid generators: crystal structures of 2-[(<i>E</i>)-2-phenylethenyl]phenol (orthorhombic polymorph) and (2<i>E</i>)-3-(2-bromophenyl)-2-phenylprop-2-enoic acid
• Authors of publication: Harrison, William T. A.; Plater, M. John; Yin, Lee J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 3
• Pages of publication: 407 - 411
• a: 13.89 ± 0.001 Å
• b: 10.9048 ± 0.0008 Å
• c: 17.8121 ± 0.001 Å
• α: 90°
• β: 106.064 ± 0.001°
• γ: 90°
• Cell volume: 2592.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0289
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0634
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No