Information card for entry 2209753

Structure parameters

• Chemical name: (E)-1-(4-Chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
• Formula: C15 H10 Cl F O
• Calculated formula: C15 H10 Cl F O
• SMILES: Clc1ccc(C(=O)/C=C/c2ccc(F)cc2)cc1
• Title of publication: (<i>E</i>)-1-(4-Chlorophenyl)-3-(4-fluorophenyl)prop-2-en-1-one
• Authors of publication: Qiu, Xiao-Yang; Luo, Zhi-Gang; Yang, Sen-Lin; Liu, Wei-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o3525 - o3526
• a: 3.9494 ± 0.0008 Å
• b: 23.305 ± 0.005 Å
• c: 13.388 ± 0.003 Å
• α: 90°
• β: 96.96 ± 0.03°
• γ: 90°
• Cell volume: 1223.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.149
• Residual factor for significantly intense reflections: 0.0872
• Weighted residual factors for significantly intense reflections: 0.2388
• Weighted residual factors for all reflections included in the refinement: 0.2832
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes