Information card for entry 7157695

Structure parameters

• Chemical name: 1,3-dimethyl-4-phenyl-1,2,3-triazolium iodide
• Formula: C10 H12 I N3
• Calculated formula: C10 H12 I N3
• Title of publication: Anion-cation synergistic metal-free catalytic oxidative homocoupling of benzylamines by triazolium iodide salts.
• Authors of publication: Byrne, Joseph P.; Albrecht, Martin
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2020
• Journal volume: 18
• Journal issue: 37
• Pages of publication: 7379 - 7387
• a: 13.9563 ± 0.0002 Å
• b: 10.5922 ± 0.0002 Å
• c: 15.5819 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2303.44 ± 0.06 ų
• Cell temperature: 173 ± 0.1 K
• Ambient diffraction temperature: 173 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0308
• Weighted residual factors for significantly intense reflections: 0.0707
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No