Information card for entry 2214402

Structure parameters

• Chemical name: 1,5-Bis(3-bromothien-2-yl)-3-(2,3,5-trichlorophenyl)pentane-1,5-dione
• Formula: C19 H11 Br2 Cl3 O2 S2
• Calculated formula: C19 H11 Br2 Cl3 O2 S2
• SMILES: Brc1c(scc1)C(=O)CC(c1c(Cl)c(Cl)cc(Cl)c1)CC(=O)c1sccc1Br
• Title of publication: 1,5-Bis(3-bromothien-2-yl)-3-(2,3,5-trichlorophenyl)pentane-1,5-dione
• Authors of publication: Butcher, Ray J.; Jasinski, Jerry P.; Yathirajan, H. S.; Bindya, S; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3330 - o3330
• a: 9.138 ± 0.0007 Å
• b: 16.0009 ± 0.0011 Å
• c: 14.2139 ± 0.001 Å
• α: 90°
• β: 90.982 ± 0.001°
• γ: 90°
• Cell volume: 2078 ± 0.3 ų
• Cell temperature: 103 K
• Ambient diffraction temperature: 103 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes