Information card for entry 2242933

Structure parameters

• Chemical name: (1<i>E</i>,4<i>E</i>)-1,5-Bis(4-bromophenyl)penta-1,4-dien-3-one
• Formula: C17 H12 Br2 O
• Calculated formula: C17 H12 Br2 O
• SMILES: Brc1ccc(cc1)/C=C/C(=O)/C=C/c1ccc(Br)cc1
• Title of publication: Crystal structure and Hirshfeld surface analysis of a conformationally unsymmetrical bischalcone: (1<i>E</i>,4<i>E</i>)-1,5-bis(4-bromophenyl)penta-1,4-dien-3-one
• Authors of publication: Arif Tawfeeq, Nabeel; Kwong, Huey Chong; Mohamed Tahir, Mohamed Ibrahim; Ravoof, Thahira B. S. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 6
• Pages of publication: 774 - 779
• a: 17.592 ± 0.0002 Å
• b: 14.0777 ± 0.0003 Å
• c: 5.7956 ± 0.0001 Å
• α: 90°
• β: 98.742 ± 0.001°
• γ: 90°
• Cell volume: 1418.63 ± 0.04 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0242
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes