Information card for entry 2205930

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-2-(trichloromethylsulfanyl)-1,3-thiazole
• Formula: C10 H5 Cl4 N S2
• Calculated formula: C10 H5 Cl4 N S2
• SMILES: c1(nc(cs1)c1ccc(cc1)Cl)SC(Cl)(Cl)Cl
• Title of publication: 4-(4-Chlorophenyl)-2-(trichloromethylsulfanyl)-1,3-thiazole
• Authors of publication: Hartung, Jens; Schmidt, Philipp; Svoboda, Ingrid; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1736 - o1737
• a: 10.353 ± 0.003 Å
• b: 6.107 ± 0.001 Å
• c: 10.882 ± 0.002 Å
• α: 90°
• β: 102.23 ± 0.02°
• γ: 90°
• Cell volume: 672.4 ± 0.3 ų
• Cell temperature: 303 ± 2 K
• Ambient diffraction temperature: 303 ± 2 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 all reflections: 0.0502
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0847
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes