Information card for entry 7102845

Structure parameters

• Formula: C9 H4 Cr O5 S3
• Calculated formula: C9 H4 Cr O5 S3
• SMILES: [Cr]([S]=C1C=C(SS1)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• 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: 23.944 ± 0.003 Å
• b: 7.6413 ± 0.001 Å
• c: 28.506 ± 0.004 Å
• α: 90°
• β: 105.663 ± 0.002°
• γ: 90°
• Cell volume: 5022 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No