Information card for entry 2007879

Structure parameters

• Chemical name: 5-methylthio-3H-1,2-dithiole-3-thione
• Formula: C4 H4 S4
• Calculated formula: C4 H4 S4
• SMILES: S1SC(=S)C=C1SC
• Title of publication: 5-<i>R</i>-3<i>H</i>-1,2-Dithiole-3-thione (<i>R</i> = Ethylthio and Methylthio)
• Authors of publication: Ricardo Baggio; Leandro L. Aimar; Rita H. de Rossi; Leopoldo Suescun
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 12
• Pages of publication: 1902 - 1905
• a: 8.831 ± 0.002 Å
• b: 7.454 ± 0.002 Å
• c: 10.769 ± 0.002 Å
• α: 90°
• β: 100.74 ± 0.03°
• γ: 90°
• Cell volume: 696.5 ± 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 all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for all reflections: 0.0963
• Weighted residual factors for significantly intense reflections: 0.0876
• Goodness-of-fit parameter for all reflections: 1.1
• Goodness-of-fit parameter for significantly intense reflections: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No