Information card for entry 2003511

Structure parameters

• Formula: C13 H9 Br O S
• Calculated formula: C13 H9 Br O S
• SMILES: Brc1ccc(cc1)/C=C/C(=O)c1cscc1
• Title of publication: 3-(4-Bromophenyl)-1-(3-thienyl)-2-propen-1-one (BTC)
• Authors of publication: He, Y.; Wu, Q.; Su, G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 6
• Pages of publication: 1167 - 1168
• a: 5.978 ± 0.002 Å
• b: 4.945 ± 0.002 Å
• c: 20.168 ± 0.004 Å
• α: 90°
• β: 95.8 ± 0.03°
• γ: 90°
• Cell volume: 593.1 ± 0.3 ų
• Cell temperature: 296 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.052
• Goodness-of-fit parameter for significantly intense reflections: 1.39
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No