Information card for entry 2221188

Structure parameters

• Chemical name: 3,4,5-Trimethyl-2,4,6-triphenyl-4<i>H</i>-thiopyran
• Formula: C26 H24 S
• Calculated formula: C26 H24 S
• SMILES: S1C(=C(C(C(=C1c1ccccc1)C)(C)c1ccccc1)C)c1ccccc1
• Title of publication: 3,4,5-Trimethyl-2,4,6-triphenyl-4<i>H</i>-thiopyran
• Authors of publication: Rahmani, Hossein; Pirelahi, Hooshang; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 3
• Pages of publication: o604
• a: 8.4525 ± 0.0001 Å
• b: 14.4732 ± 0.0002 Å
• c: 16.2971 ± 0.0003 Å
• α: 90°
• β: 103.156 ± 0.001°
• γ: 90°
• Cell volume: 1941.37 ± 0.05 ų
• Cell temperature: 115 ± 2 K
• Ambient diffraction temperature: 115 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1134
• Weighted residual factors for all reflections included in the refinement: 0.1226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes