Information card for entry 2233890

Structure parameters

• Chemical name: 5-Sulfanylidene-2<i>H</i>,5<i>H</i>-1,3-dithiolo[4,5-<i>d</i>][1,3]dithiol-2-one
• Formula: C4 O S5
• Calculated formula: C4 O S5
• SMILES: S=C1SC2SC(=O)SC=2S1
• Title of publication: 5-Sulfanylidene-2<i>H</i>,5<i>H</i>-1,3-dithiolo[4,5-<i>d</i>][1,3]dithiol-2-one
• Authors of publication: Wen, Hua-Wen; Fan, Li-Xia; Liu, Li; Li, Ao; Fang, Qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o721
• a: 3.9638 ± 0.0002 Å
• b: 11.0211 ± 0.0008 Å
• c: 8.711 ± 0.0007 Å
• α: 90°
• β: 101.344 ± 0.005°
• γ: 90°
• Cell volume: 373.11 ± 0.05 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1244
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes