Information card for entry 4115386

Structure parameters

• Common name: 1,2-dithiin annelated with BCO
• Formula: C16 H20 S2
• Calculated formula: C16 H20 S2
• SMILES: C12=C(C3CCC1CC3)C1=C(C3CCC1CC3)SS2
• 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: 7.4957 ± 0.0012 Å
• b: 9.8957 ± 0.0015 Å
• c: 18.149 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1346.2 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 20
• Hermann-Mauguin space group symbol: C 2 2 21
• Hall space group symbol: C 2c 2
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 1.223
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No