Information card for entry 4115389

Structure parameters

• Common name: diiodide
• Formula: C16 H20 I2
• Calculated formula: C16 H20 I2
• SMILES: C1(=C(C2CCC1CC2)C1=C(C2CCC1CC2)I)I
• 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: 10.3179 ± 0.0006 Å
• b: 12.9096 ± 0.0008 Å
• c: 12.5001 ± 0.0007 Å
• α: 90°
• β: 112.27 ± 0.001°
• γ: 90°
• Cell volume: 1540.82 ± 0.16 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0475
• Weighted residual factors for all reflections included in the refinement: 0.0485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No