Information card for entry 2220562

Structure parameters

• Chemical name: 2-(1,3-Dithian-2-yl)-1,3-dithiane-2-carbaldehyde
• Formula: C9 H14 O S4
• Calculated formula: C9 H14 O S4
• SMILES: O=CC1(SCCCS1)C1SCCCS1
• Title of publication: 2-(1,3-Dithian-2-yl)-1,3-dithiane-2-carbaldehyde
• Authors of publication: Fun, Hoong-Kun; Kia, Reza; Maity, Annada C.; Goswami, Shyamaprosad
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 1
• Pages of publication: o173
• a: 13.0028 ± 0.0002 Å
• b: 13.679 ± 0.0002 Å
• c: 13.4244 ± 0.0002 Å
• α: 90°
• β: 91.873 ± 0.001°
• γ: 90°
• Cell volume: 2386.46 ± 0.06 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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: 0.056
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0784
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes