Information card for entry 2230218

Structure parameters

• Chemical name: 5,6-Dihydro-2<i>H</i>-1,3-dithiolo[4,5-<i>b</i>][1,4]dioxine-2-thione
• Formula: C5 H4 O2 S3
• Calculated formula: C5 H4 O2 S3
• SMILES: S=C1SC2OCCOC=2S1
• Title of publication: 5,6-Dihydro-2<i>H</i>-1,3-dithiolo[4,5-<i>b</i>][1,4]dioxine-2-thione
• Authors of publication: Wang, Guan-nan; Xiao, Xun-wen; Cai, Tongjiang; Huang, Qin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: o1404
• a: 5.4645 ± 0.0008 Å
• b: 13.43 ± 0.002 Å
• c: 9.8189 ± 0.0016 Å
• α: 90°
• β: 91.294 ± 0.003°
• γ: 90°
• Cell volume: 720.41 ± 0.19 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 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: 0.0365
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes