Information card for entry 4021418

Structure parameters

• Formula: C21 H20 Cr O7 S4
• Calculated formula: C21 H20 Cr O7 S4
• SMILES: [Cr]([S]=C1SC(SC(=C1)SCCCC)(OC)c1ccc(OC)cc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis of 1,3-Dithiin Dithioortho Esters from the Reaction of Fischer Carbenes and 3H-1,2-Dithiole-3-thiones
• Authors of publication: Alejandro M. Granados; Jeronimo Kreiker; Rita H. de Rossi; Pedro Fuertes; Tomás Torroba
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 808 - 810
• a: 11.3847 ± 0.0013 Å
• b: 12.0263 ± 0.0013 Å
• c: 19.227 ± 0.002 Å
• α: 90°
• β: 97.452 ± 0.002°
• γ: 90°
• Cell volume: 2610.2 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1322
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No