Information card for entry 7102846

Structure parameters

• Formula: C23 H18 Cr O6 S4
• Calculated formula: C23 H18 Cr O6 S4
• SMILES: [Cr](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])=C(OC)C1=C(SC(S1)=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: 6.668 ± 0.003 Å
• b: 9.884 ± 0.003 Å
• c: 19.498 ± 0.007 Å
• α: 100.19 ± 0.008°
• β: 90.645 ± 0.007°
• γ: 97.238 ± 0.008°
• Cell volume: 1254 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1575
• Residual factor for significantly intense reflections: 0.0798
• Weighted residual factors for significantly intense reflections: 0.1382
• Weighted residual factors for all reflections included in the refinement: 0.165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No