Information card for entry 2010820

Structure parameters

• Common name: SSS
• Chemical name: 2,4,6-Tris(methylthio)-1,3,5-triazine
• Formula: C6 H9 N3 S3
• Calculated formula: C6 H9 N3 S3
• SMILES: CSc1nc(SC)nc(n1)SC
• Title of publication: 2,4,6-Tris(methylthio)-1,3,5-triazine, 3-methyl-4,6-bis(methylthio)-1,3,5-triazine-2(3<i>H</i>)-thione, 1,3-dimethyl-4-methylthio-1,3,5-triazine-2,6(1<i>H</i>,3<i>H</i>)-dithione and 1,3,5-trimethyl-1,3,5-triazine-2,4,6(1<i>H</i>,3<i>H</i>,5<i>H</i>)-trithione
• Authors of publication: Greenberg, Mark; Shteiman, Vitaly; Kaftory, Menahem
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 4
• Pages of publication: 465 - 468
• a: 8.898 ± 0.002 Å
• b: 8.898 ± 0.002 Å
• c: 6.947 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 476.3 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 176
• Hermann-Mauguin space group symbol: P 63/m
• Hall space group symbol: -P 6c
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for all reflections included in the refinement: 0.0879
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No