Information card for entry 1551762

Structure parameters

• Formula: C13 H14 N2 S3
• Calculated formula: C13 H14 N2 S3
• SMILES: S=C1N(C(=S)C(C(=S)N1C)(C)c1ccccc1)C
• Title of publication: Crystal Structure of 1,3,5-Trimethyl-5-phenyl-2,4,6(1H,3H,5H)-pyrimidinetrithione
• Authors of publication: TAKECHI, Haruko; KUBO, Kanji; TAKAHASHI, Hajime; MATSUMOTO, Taisuke
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2010
• Journal volume: 26
• Pages of publication: 5
• a: 8.875 ± 0.003 Å
• b: 11.682 ± 0.004 Å
• c: 13.957 ± 0.004 Å
• α: 80.248 ± 0.011°
• β: 80.896 ± 0.011°
• γ: 75.404 ± 0.01°
• Cell volume: 1369.9 ± 0.8 ų
• Cell temperature: 123.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.0949
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No