Information card for entry 4102973

Structure parameters

• Chemical name: 4-(4-(tert-butyl)phenyl)-5-iodo-3-methyl-1- n-octyl-1H-1,2,3-triazol-3-ium iodide
• Formula: C21 H33 I2 N3
• Calculated formula: C21 H33 I2 N3
• SMILES: CCCCCCCCn1n[n+](c(c1I)c1ccc(cc1)C(C)(C)C)C.[I-]
• Title of publication: Enhancement of Anion Recognition Exhibited by a Halogen-Bonding Rotaxane Host System
• Authors of publication: Nathan L. Kilah; Matthew D. Wise; Christopher J. Serpell; Amber L. Thompson; Nicholas G. White; Kirsten E. Christensen; Paul D. Beer
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 11893 - 11895
• a: 11.1796 ± 0.0004 Å
• b: 14.7396 ± 0.0005 Å
• c: 15.5956 ± 0.0006 Å
• α: 81.4488 ± 0.0012°
• β: 80.4591 ± 0.0012°
• γ: 89.9085 ± 0.0016°
• Cell volume: 2505.47 ± 0.16 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1062
• Residual factor for significantly intense reflections: 0.072
• Weighted residual factors for all reflections: 0.109
• Weighted residual factors for significantly intense reflections: 0.0805
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No