Information card for entry 2213081

Structure parameters

• Chemical name: 2,3-Dibromo-1-(3-bromo-2-thienyl)-3-(4-fluorophenyl)propan-1-one
• Formula: C13 H8 Br3 F O S
• Calculated formula: C13 H8 Br3 F O S
• SMILES: Fc1ccc([C@@H](Br)[C@@H](Br)C(=O)c2sccc2Br)cc1.Fc1ccc([C@H](Br)[C@H](Br)C(=O)c2sccc2Br)cc1
• Title of publication: 2,3-Dibromo-1-(3-bromo-2-thienyl)-3-(4-fluorophenyl)propan-1-one
• Authors of publication: Yathirajan, H. S.; Vijesh, A. M.; Narayana, B.; Sarojini, B. K.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2198 - o2199
• a: 11.8008 ± 0.0014 Å
• b: 7.5062 ± 0.0008 Å
• c: 16.758 ± 0.002 Å
• α: 90°
• β: 104.01 ± 0.009°
• γ: 90°
• Cell volume: 1440.3 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0864
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1536
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes