Information card for entry 2205907

Structure parameters

• Chemical name: 4-Methyl-5-(p-methoxyphenyl)thiazole-2(3H)-thione
• Formula: C11 H11 N O S2
• Calculated formula: C11 H11 N O S2
• SMILES: C1(=S)NC(=C(c2ccc(cc2)OC)S1)C
• Title of publication: 5-(4-Methoxyphenyl)-4-methylthiazole-2(3<i>H</i>)-thione
• Authors of publication: Hartung, Jens; Daniel, Kristina; Svoboda, Ingrid; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 6
• Pages of publication: o1744 - o1746
• a: 6.227 ± 0.001 Å
• b: 8.36 ± 0.001 Å
• c: 11.624 ± 0.003 Å
• α: 76 ± 0.02°
• β: 78.4 ± 0.02°
• γ: 75.05 ± 0.02°
• Cell volume: 561 ± 0.2 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1196
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0877
• Goodness-of-fit parameter for all reflections included in the refinement: 0.856
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes