Information card for entry 2240695

Structure parameters

• Chemical name: 1-Isopropyl-4-(4-methylphenyl)-1,2,4-triazol-1-ium iodide
• Formula: C12 H16 I N3
• Calculated formula: C12 H16 I N3
• SMILES: [I-].n1(c[n+](nc1)C(C)C)c1ccc(cc1)C
• Title of publication: Crystal structures of five 1-alkyl-4-aryl-1,2,4-triazol-1-ium halide salts
• Authors of publication: Guino-o, Marites A.; Talbot, Meghan O.; Slitts, Michael M.; Pham, Theresa N.; Audi, Maya C.; Janzen, Daron E.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 6
• Pages of publication: 628 - 635
• a: 15.843 ± 0.003 Å
• b: 21.933 ± 0.004 Å
• c: 7.825 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2719.1 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes