Information card for entry 2010822

Structure parameters

• Common name: SNN
• Chemical name: 1,3-Dimethyl-4-methylthio-1,3,5-triazine-2,6(1H,3H)-dithione
• Formula: C6 H9 N3 S3
• Calculated formula: C6 H9 N3 S3
• SMILES: S=C1N(C)C(=S)N=C(SC)N1C
• 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: 9.618 ± 0.005 Å
• b: 11.435 ± 0.006 Å
• c: 13.91 ± 0.007 Å
• α: 107.3 ± 0.05°
• β: 100.65 ± 0.05°
• γ: 93.05 ± 0.05°
• Cell volume: 1425.9 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for all reflections included in the refinement: 0.1291
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes