Information card for entry 2233840

Structure parameters

• Chemical name: (<i>E</i>)-3-(4-Chlorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
• Formula: C15 H10 Cl F O
• Calculated formula: C15 H10 Cl F O
• SMILES: Clc1ccc(/C=C/C(=O)c2ccc(F)cc2)cc1
• Title of publication: (<i>E</i>)-3-(4-Chlorophenyl)-1-(4-fluorophenyl)prop-2-en-1-one
• Authors of publication: Fun, Hoong-Kun; Chia, Tze Shyang; Sapnakumari, M.; Narayana, B.; Sarojini, B. K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o629
• a: 5.8875 ± 0.0003 Å
• b: 7.4926 ± 0.0003 Å
• c: 13.6022 ± 0.0006 Å
• α: 80.351 ± 0.001°
• β: 85.483 ± 0.001°
• γ: 83.545 ± 0.001°
• Cell volume: 586.69 ± 0.05 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0319
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes