Information card for entry 2241056

Structure parameters

• Chemical name: (2<i>E</i>)-1-(5-Chlorothiophen-2-yl)-3-(4-bromophenyl)prop-2-en-1-one
• Formula: C13 H8 Br Cl O S
• Calculated formula: C13 H8 Br Cl O S
• SMILES: C(=O)(/C=C/c1ccc(Br)cc1)c1sc(cc1)Cl
• Title of publication: The crystal structures of six (2<i>E</i>)-3-aryl-1-(5-halogenothiophen-2-yl)prop-2-en-1-ones
• Authors of publication: Naik, Vasant S.; Yathirajan, Hemmige S.; Jasinski, Jerry P.; Smolenski, Victoria A.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 9
• Pages of publication: 1093 - 1099
• a: 6.0152 ± 0.0008 Å
• b: 8.5691 ± 0.0012 Å
• c: 13.1824 ± 0.0009 Å
• α: 75.25 ± 0.01°
• β: 81.446 ± 0.008°
• γ: 70.281 ± 0.012°
• Cell volume: 617.08 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes