Information card for entry 4501159

Structure parameters

• Chemical name: Bis(4-(4-(tert-butyl)phenyl)-5-iodo-3-methyl-1- n-octyl-1H-1,2,3-triazol-3-ium) chloride tetrafluoroborate
• Formula: C42 H66 B Cl F4 I2 N6
• Calculated formula: C42 H66 B Cl F4 I2 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: 30.767 ± 0.006 Å
• b: 27.684 ± 0.006 Å
• c: 11.233 ± 0.002 Å
• α: 90°
• β: 90.06 ± 0.03°
• γ: 90°
• Cell volume: 9568 ± 3 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0763
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for all reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9543
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No