Information card for entry 1544355

Structure parameters

• Formula: C7 H4 S3
• Calculated formula: C7 H4 S3
• SMILES: S1SC(=S)c2c1cccc2
• Title of publication: 3<i>H</i>-1,2-Benzodithiole-3-thione
• Authors of publication: Boukebbous, Khaled; Laifa, El Adoui; De Mallmann, Aimery
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161688
• a: 13.1921 ± 0.0009 Å
• b: 7.5999 ± 0.0005 Å
• c: 15.2507 ± 0.0011 Å
• α: 90°
• β: 105.223 ± 0.007°
• γ: 90°
• Cell volume: 1475.36 ± 0.18 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0626
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections: 0.1737
• Weighted residual factors for significantly intense reflections: 0.1688
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0434
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes