Information card for entry 2236360

Structure parameters

• Chemical name: 3-Allyl-1-methyl-1<i>H</i>-benzotriazol-3-ium iodide
• Formula: C10 H12 I N3
• Calculated formula: C10 H12 I N3
• SMILES: n1(n[n+](c2c1cccc2)CC=C)C.[I-]
• Title of publication: 3-Allyl-1-methyl-1<i>H</i>-benzotriazol-3-ium iodide
• Authors of publication: Buttrus, Nabeel H.; Sabah, Assim A.; Taqa, Amer A.; Englert, Ulli
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2735
• a: 7.8839 ± 0.0012 Å
• b: 8.2265 ± 0.0014 Å
• c: 9.9957 ± 0.0017 Å
• α: 114.093 ± 0.002°
• β: 104.033 ± 0.015°
• γ: 92.201 ± 0.013°
• Cell volume: 567.2 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes