Information card for entry 2241411

Structure parameters

• Chemical name: 1-Mesityl-3-methyl-4-phenyl-1<i>H</i>-1,2,3-triazol-3-ium iodide
• Formula: C18 H20 I N3
• Calculated formula: C18 H20 I N3
• SMILES: c1(c(cc(cc1C)C)C)n1cc(c2ccccc2)[n+](C)n1.[I-]
• Title of publication: Crystal structure of 1-mesityl-3-methyl-4-phenyl-1<i>H</i>-1,2,3-triazol-3-ium iodide
• Authors of publication: Canseco-González, Daniel; García, Juventino J.; Flores-Alamo, Marcos
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 12
• Pages of publication: o1041 - o1042
• a: 7.6704 ± 0.0003 Å
• b: 9.9341 ± 0.0003 Å
• c: 22.8541 ± 0.001 Å
• α: 90°
• β: 98.982 ± 0.004°
• γ: 90°
• Cell volume: 1720.09 ± 0.12 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 4
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes