Information card for entry 2225971

Structure parameters

• Chemical name: (2<i>E</i>)-1-(4-Bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
• Formula: C15 H10 Br F O
• Calculated formula: C15 H10 Br F O
• SMILES: Brc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1
• Title of publication: (2<i>E</i>)-1-(4-Bromophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
• Authors of publication: Dutkiewicz, Grzegorz; Veena, K.; Narayana, B.; Yathirajan, H. S.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1243 - o1244
• a: 4.006 ± 0.0005 Å
• b: 23.1253 ± 0.0012 Å
• c: 13.4933 ± 0.0009 Å
• α: 90°
• β: 96.344 ± 0.006°
• γ: 90°
• Cell volume: 1242.36 ± 0.19 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 5
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1147
• Weighted residual factors for all reflections included in the refinement: 0.1164
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes