Information card for entry 2232145

Structure parameters

• Chemical name: Thieno[3,4-<i>d</i>][1,3]dithiole-2-thione
• Formula: C5 H2 S4
• Calculated formula: C5 H2 S4
• SMILES: s1cc2SC(=S)Sc2c1
• Title of publication: Thieno[3,4-<i>d</i>][1,3]dithiole-2-thione
• Authors of publication: Wen, Hua-wen; Fang, Qi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 11
• Pages of publication: o3097
• a: 3.9425 ± 0.0001 Å
• b: 9.2588 ± 0.0002 Å
• c: 19.2368 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 702.2 ± 0.03 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0512
• Weighted residual factors for all reflections included in the refinement: 0.0525
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes