Information card for entry 1544628

Structure parameters

• Formula: C7 H4 S3
• Calculated formula: C7 H4 S3
• SMILES: S1SC(=S)c2c1cccc2
• Title of publication: A second polymorph of 3<i>H</i>-1,2-benzodithiole-3-thione
• Authors of publication: Boukebbous, Khaled; Laifa, El Adoui; De Mallmann, Aimery; Taoufik, Mostafa
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 11
• Pages of publication: x161799
• a: 4.0062 ± 0.0009 Å
• b: 10.739 ± 0.002 Å
• c: 17.178 ± 0.003 Å
• α: 90°
• β: 95.237 ± 0.018°
• γ: 90°
• Cell volume: 736 ± 0.3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0616
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for all reflections: 0.1012
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes