Information card for entry 2240696

Structure parameters

• Chemical name: 1-Isopropyl-4-phenyl-1,2,4-triazol-1-ium iodide
• Formula: C11 H14 I N3
• Calculated formula: C11 H14 I N3
• SMILES: [I-].n1(c[n+](nc1)C(C)C)c1ccccc1
• 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: 5.9326 ± 0.0011 Å
• b: 17.826 ± 0.003 Å
• c: 12.129 ± 0.002 Å
• α: 90°
• β: 102.897 ± 0.007°
• γ: 90°
• Cell volume: 1250.3 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.026
• Residual factor for significantly intense reflections: 0.0226
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes