Information card for entry 2212161

Structure parameters

• Chemical name: 5-Benzyl-1,3,5-trimethylpyrimidine-2,4,6(1H,3H,5H)-trithione
• Formula: C14 H16 N2 S3
• Calculated formula: C14 H16 N2 S3
• SMILES: S=C1N(C(=S)C(C(=S)N1C)(C)Cc1ccccc1)C
• Title of publication: 5-Benzyl-1,3,5-trimethylpyrimidine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trithione
• Authors of publication: Takechi, Haruko; Kubo, Kanji; Takahashi, Hajime; Matsumoto, Taisuke
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 2
• Pages of publication: o701 - o703
• a: 13.112 ± 0.013 Å
• b: 8.35 ± 0.008 Å
• c: 13.299 ± 0.013 Å
• α: 90°
• β: 90.721 ± 0.007°
• γ: 90°
• Cell volume: 1456 ± 2 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes