Information card for entry 2006351

Structure parameters

• Chemical name: 4-BENZYL-5-ETHYLTHIO-3H-1,2-DITHIOLE-3-THIONE
• Formula: C12 H12 S4
• Calculated formula: C12 H12 S4
• SMILES: c1(ccccc1)CC1C(=S)SSC=1SCC
• Title of publication: 4-Benzyl-5-ethylthio-3<i>H</i>-1,2-dithiole-3-thione
• Authors of publication: Baggio, Ricardo; Vega, Daniel; Mario L. Aimar; Rita H. de Rossi; Javier Ellena
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 8
• Pages of publication: 1125 - 1127
• a: 9.5433 ± 0.0005 Å
• b: 11.0572 ± 0.0007 Å
• c: 13.0444 ± 0.0005 Å
• α: 78.84 ± 0.004°
• β: 89.737 ± 0.004°
• γ: 89.7 ± 0.004°
• Cell volume: 1350.42 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.137
• Weighted residual factors for significantly intense reflections: 0.132
• Goodness-of-fit parameter for all reflections: 1.12
• Goodness-of-fit parameter for significantly intense reflections: 1.164
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No