Information card for entry 1559504

Structure parameters

• Common name: 2,3-dihydro-2-oxo-3-phenyl-1,3-dithiolo[4,5-e][1,4]dithiin-6-thione
• Formula: C11 H6 O S5
• Calculated formula: C11 O S5
• SMILES: S1C(=S)SC2SC(C(=O)SC1=2)c1ccccc1
• Title of publication: The Crystal Structures of Three Precursors to Organic Donors Based on BEDT‒TTF
• Authors of publication: Larsen, Sine; Thorsteinsson, Thorstein; Bowadt, Soren; Hansen, Thomas K.; Varma, Karikath S.; Becher, Jan; Underhill, Allan E.
• Journal of publication: Acta Chemica Scandinavica
• Year of publication: 1991
• Journal volume: 45
• Pages of publication: 709 - 715
• a: 10.0792 ± 0.0013 Å
• b: 6.059 ± 0.002 Å
• c: 20.578 ± 0.005 Å
• α: 90°
• β: 105.87 ± 0.15°
• γ: 90°
• Cell volume: 1208.8 ± 1 ų
• Ambient diffraction temperature: 110 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 significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No