Information card for entry 7102847

Structure parameters

• Formula: C16 H16 S4
• Calculated formula: C16 H16 S4
• SMILES: S1C=C(SC1=CC(=S)SC1CCCC1)c1ccccc1
• Title of publication: Alkynyl Fischer carbene complex as a traceless directing group for the regioselective cycloaddition of dithiolethiones to arylacetylene: synthesis of E-dithiafulvene thione and dithioesters.
• Authors of publication: Granados, Alejandro M; Fracaroli, Alejandro M; de Rossi, Rita H; Fuertes, Pedro; Torroba, Tomás
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 4
• Pages of publication: 483 - 485
• a: 15.354 ± 0.006 Å
• b: 11.4 ± 0.003 Å
• c: 8.9237 ± 0.0017 Å
• α: 90°
• β: 98.52 ± 0.02°
• γ: 90°
• Cell volume: 1544.8 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.0466
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.0862
• Weighted residual factors for all reflections included in the refinement: 0.0896
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No