Information card for entry 7102848

Structure parameters

• Formula: C12 H10 S3
• Calculated formula: C12 H10 S3
• SMILES: S=C(C)C=C1SC(=CS1)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: 14.836 ± 0.002 Å
• b: 5.6318 ± 0.0009 Å
• c: 26.458 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2210.7 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No