Information card for entry 1549795

Structure parameters

• Chemical name: 1-Butyl-2,3,3-trimethylindol-1-ium iodide
• Formula: C15 H22 I N
• Calculated formula: C15 H22 I N
• SMILES: C1(C(c2c(cccc2)[N+]=1CCCC)(C)C)C.[I-]
• Title of publication: 1-Butyl-2,3,3-trimethylindol-1-ium iodide
• Authors of publication: da Costa Duarte, Rodrigo; Kommers Reimann, Louise; Severo Rodembusch, Fabiano; Gustavo Teixeira Alves Duarte, Luís
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 8
• Pages of publication: x181130
• a: 15.631 ± 0.012 Å
• b: 11.614 ± 0.008 Å
• c: 16.976 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3082 ± 4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 149.99 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: 0.0273
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for significantly intense reflections: 0.0435
• Weighted residual factors for all reflections included in the refinement: 0.0472
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes