Information card for entry 2004585

Structure parameters

• Chemical name: 4,5-Di(benzoylthio)-4,5-didehydro-1,3-dithiolane-2-thione
• Formula: C17 H10 O2 S5
• Calculated formula: C17 H10 O2 S5
• SMILES: c1ccccc1C(=O)SC1SC(=S)SC=1SC(=O)c1ccccc1
• Title of publication: Redetermination of 4,5-Di(benzoylthio)-4,5-didehydro-1,3-dithiolane-2-thione at 120 K
• Authors of publication: Cox, P. J.; Doidge-Harrison, S. M. S. V.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 3
• Pages of publication: 720 - 722
• a: 9.627 ± 0.008 Å
• b: 10.584 ± 0.007 Å
• c: 17.084 ± 0.009 Å
• α: 90°
• β: 93.15 ± 0.06°
• γ: 90°
• Cell volume: 1738 ± 2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.089
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for all reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.0855
• Goodness-of-fit parameter for all reflections: 0.71
• Goodness-of-fit parameter for significantly intense reflections: 0.932
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No