Information card for entry 2227731

Structure parameters

• Chemical name: 1-(2,5-Dichloro-3-thienyl)ethanone
• Formula: C6 H4 Cl2 O S
• Calculated formula: C6 H4 Cl2 O S
• SMILES: c1(cc(c(s1)Cl)C(=O)C)Cl
• Title of publication: 1-(2,5-Dichloro-3-thienyl)ethanone: infinite sheets mediated by O···Cl halogen bonds
• Authors of publication: Harrison, William T. A.; Chidan Kumar, C. S.; Yathirajan, H. S.; Mayekar, A. N.; Narayana, B.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2480
• a: 13.098 ± 0.0003 Å
• b: 7.179 ± 0.0001 Å
• c: 16.329 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1535.42 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0373
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0781
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes