Information card for entry 2015439

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-3-(4-phenylpent-4-enyloxy)thiazole-2(3H)-thione
• Formula: C20 H18 Cl N O S2
• Calculated formula: C20 H18 Cl N O S2
• SMILES: O(N1C(=S)SC=C1c1ccc(cc1)Cl)CCCC(=C)c1ccccc1
• Title of publication: 4-(4-Chlorophenyl)-3-(4-phenylpent-4-enyloxy)-1,3-thiazole-2(3<i>H</i>)-thione
• Authors of publication: Hartung, Jens; Schwarz, Michaela; Paulus, Erich F.; Svoboda, Ingrid; Fuess, Hartmut
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 7
• Pages of publication: o386 - o388
• a: 36.2171 ± 0.0001 Å
• b: 36.2171 ± 0.0001 Å
• c: 7.6695 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 8712.14 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.0872
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.296
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes