Information card for entry 2203950

Structure parameters

• Chemical name: 1,3-dithiolan-2-one
• Formula: C3 H4 O S2
• Calculated formula: C3 H4 O S2
• SMILES: S1C(=O)SCC1
• Title of publication: 1,3-Dithiolan-2-one
• Authors of publication: Reinheimer, Eric; Bacsa, John; Kim R. Dunbar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 7
• Pages of publication: o1206 - o1207
• a: 8.0397 ± 0.0016 Å
• b: 5.202 ± 0.001 Å
• c: 11.318 ± 0.002 Å
• α: 90°
• β: 90.426 ± 0.004°
• γ: 90°
• Cell volume: 473.33 ± 0.16 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0509
• Weighted residual factors for all reflections included in the refinement: 0.0518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes