Information card for entry 4501160

Structure parameters

• Chemical name: Bis(4-(4-(tert-butyl)phenyl)-5-iodo-3-methyl-1- n-octyl-1H-1,2,3-triazol-3-ium) iodide triiodide
• Formula: C42 H66 I6 N6
• Calculated formula: C42 H66 I6 N6
• Title of publication: Crystallographic Implications for the Design of Halogen Bonding Anion Receptors
• Authors of publication: Kilah, Nathan L.; Wise, Matthew D.; Beer, Paul D.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 10
• Pages of publication: 4565
• a: 12.8238 ± 0.0002 Å
• b: 14.1646 ± 0.0002 Å
• c: 17.0277 ± 0.0003 Å
• α: 90.7462 ± 0.0006°
• β: 108.134 ± 0.0007°
• γ: 114.279 ± 0.0008°
• Cell volume: 2643.64 ± 0.08 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: 0.0723
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No