Information card for entry 1544627

Structure parameters

• Chemical name: 4,5-Dichloro-3<i>H</i>-1,2-dithiol-3-one
• Formula: C3 Cl2 O S2
• Calculated formula: C3 Cl2 O S2
• SMILES: S1SC(=O)C(=C1Cl)Cl
• Title of publication: 4,5-Dichloro-3<i>H</i>-1,2-dithiol-3-one
• 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: x161820
• a: 8.678 ± 0.002 Å
• b: 7.9332 ± 0.0014 Å
• c: 8.734 ± 0.0018 Å
• α: 90°
• β: 98.62 ± 0.02°
• γ: 90°
• Cell volume: 594.5 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0359
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes