Information card for entry 2242788

Structure parameters

• Chemical name: (<i>E</i>)-1-(4-Bromophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
• Formula: C15 H10 Br F O
• Calculated formula: C15 H10 Br F O
• SMILES: Brc1ccc(cc1)C(=O)/C=C/c1cc(F)ccc1
• Title of publication: Crystal structure, Hirshfeld surface analysis and DFT studies of (<i>E</i>)-1-(4-bromophenyl)-3-(3-fluorophenyl)prop-2-en-1-one
• Authors of publication: Zaini, Muhamad Fikri; Razak, Ibrahim Abdul; Anis, Mohamad Zahid; Arshad, Suhana
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 1
• Pages of publication: 58 - 63
• a: 6.009 ± 0.0004 Å
• b: 10.8695 ± 0.0007 Å
• c: 20.5616 ± 0.0012 Å
• α: 102.803 ± 0.001°
• β: 96.938 ± 0.001°
• γ: 97.276 ± 0.001°
• Cell volume: 1283.57 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0747
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes