Information card for entry 4115390

Structure parameters

• Common name: protonated 2-butene-1,4-dione
• Formula: C17 H23 Cl8 O2 Sb
• Calculated formula: C17 H23 Cl8 O2 Sb
• Title of publication: 1,2-Dithiin Annelated with Bicyclo[2.2.2]octene Frameworks. One-Electron and Two-Electron Oxidations and Formation of a Novel 2,3,5,6-Tetrathiabicyclo[2.2.2]oct-7-ene Radical Cation with Remarkable Stability Owing to a Strong Transannular Interaction
• Authors of publication: Atsushi Wakamiya; Tohru Nishinaga; Koichi Komatsu
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 15038 - 15050
• a: 12.97 ± 0.002 Å
• b: 13.3437 ± 0.0019 Å
• c: 14.041 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2430 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No