Information card for entry 2241478

Structure parameters

• Chemical name: (<i>E</i>)-4-(5-Bromothiophen-2-yl)-1,3-diphenylbut-3-en-2-one
• Formula: C20 H15 Br O S
• Calculated formula: C20 H15 Br O S
• SMILES: c1(ccc(/C=C(C(=O)Cc2ccccc2)\c2ccccc2)s1)Br
• Title of publication: Crystal structures of (1<i>E</i>,4<i>E</i>)-1,5-bis(5-bromothiophen-2-yl)-2,4-dimethylpenta-1,4-dien-3-one and (<i>E</i>)-4-(5-bromothiophen-2-yl)-1,3-diphenylbut-3-en-2-one
• Authors of publication: Nithya, C.; Sithambaresan, M.; Kurup, M. R. Prathapachandra
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 2
• Pages of publication: 199 - 202
• a: 7.5879 ± 0.0004 Å
• b: 8.5361 ± 0.0006 Å
• c: 14.097 ± 0.0008 Å
• α: 99.51 ± 0.003°
• β: 97.673 ± 0.003°
• γ: 101.956 ± 0.003°
• Cell volume: 867.58 ± 0.09 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: 0.0676
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes