Information card for entry 2200953

Structure parameters

• Chemical name: 1,3,5-Tris(phenylthiomethyl)-2,4,6-Trimethylbenzene
• Formula: C30 H30 S3
• Calculated formula: C30 H30 S3
• SMILES: S(Cc1c(c(c(c(c1C)CSc1ccccc1)C)CSc1ccccc1)C)c1ccccc1
• Title of publication: 1,3,5-Tris(phenylthiomethyl)-2,4,6-trimethylbenzene
• Authors of publication: Jian-Rong Li; Yan, Zheng; Miao Du; Ya-Bo Xie; Ruo-Hua Zhang; Xian-He Bu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 3
• Pages of publication: o243 - o244
• a: 9.066 ± 0.0006 Å
• b: 18.5382 ± 0.0013 Å
• c: 15.9779 ± 0.0011 Å
• α: 90°
• β: 97.785 ± 0.002°
• γ: 90°
• Cell volume: 2660.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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 significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes