Information card for entry 2205032

Structure parameters

• Chemical name: 4,5-methylenedithio-1,3-dithiol-2-one
• Formula: C4 H2 O S4
• Calculated formula: C4 H2 O S4
• SMILES: C1(=O)SC2=C(S1)SCS2
• Title of publication: 4,5-Methylenedithio-1,3-dithiol-2-one
• Authors of publication: Xue, Gang; Yu, Wentao; Fang, Qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 2
• Pages of publication: o429 - o430
• a: 7.8361 ± 0.0006 Å
• b: 4.009 ± 0.0003 Å
• c: 21.572 ± 0.002 Å
• α: 90°
• β: 97.586 ± 0.007°
• γ: 90°
• Cell volume: 671.75 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0348
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0677
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes