Information card for entry 4028892

Structure parameters

• Formula: C36 H36 B2 F8 N2 S4
• Calculated formula: C36 H36 B2 F8 N2 S4
• SMILES: [B](F)(F)(F)[F-].c1ccc2[S+](c3ccccc3Sc2c1)/C(=C([S+]1c2ccccc2Sc2ccccc12)\CCC)CCC.N#CC.[B](F)(F)(F)[F-].N#CC
• Title of publication: Adducts of Thianthrene- and Phenoxathiin Cation Radical Salts with Symmetrical Alkynes. Structure and Formation of Cumulenes on Alumina Leading to α-Diketones, α-Hydroxyalkynes, and α-Acetamidoalkynes
• Authors of publication: Shine, Henry J.; Rangappa, Paramashivappa; Marx, John N.; Shelly, Dennis C.; Ould-Ely, Teyeb; Whitmire, Kenton H.
• Journal of publication: The Journal of Organic Chemistry
• Year of publication: 2005
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 3877 - 3883
• a: 9.6373 ± 0.0016 Å
• b: 18.901 ± 0.003 Å
• c: 11.2859 ± 0.0018 Å
• α: 90°
• β: 109.531 ± 0.003°
• γ: 90°
• Cell volume: 1937.5 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.157
• Residual factor for significantly intense reflections: 0.0878
• Weighted residual factors for significantly intense reflections: 0.2134
• Weighted residual factors for all reflections included in the refinement: 0.2444
• Goodness-of-fit parameter for all reflections included in the refinement: 1.201
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No