Information card for entry 2210600

Structure parameters

• Chemical name: (2E)-1-(3-Bromo-2-thienyl)-3-(4-chlorophenyl)prop-2-en-1-one
• Formula: C13 H8 Br Cl O S
• Calculated formula: C13 H8 Br Cl O S
• SMILES: Brc1c(scc1)C(=O)/C=C/c1ccc(Cl)cc1
• Title of publication: (2<i>E</i>)-1-(3-Bromo-2-thienyl)-3-(4-chlorophenyl)prop-2-en-1-one, a twinned crystal structure
• Authors of publication: Yathirajan, H. S.; Ashalatha, B.; Narayana, B.; Bindya, S.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4551 - o4553
• a: 17.955 ± 0.002 Å
• b: 3.9563 ± 0.0003 Å
• c: 17.973 ± 0.002 Å
• α: 90°
• β: 99.646 ± 0.009°
• γ: 90°
• Cell volume: 1258.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0617
• Residual factor for significantly intense reflections: 0.06
• Weighted residual factors for significantly intense reflections: 0.1584
• Weighted residual factors for all reflections included in the refinement: 0.1601
• 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