Information card for entry 1549187

Structure parameters

• Chemical name: 3,5-bis(1-benzyl-5-iodo-1H-1,2,3-triazol-4-yl)-1-octylpyridin-1-ium bromide
• Formula: C33 H37 Br I2 N8
• Calculated formula: C33 H37 Br I2 N8
• SMILES: Ic1n(nnc1c1c[n+](CCCCCCCC)cc(c1)c1nnn(c1I)Cc1ccccc1)Cc1ccccc1.N#CC.[Br-]
• Title of publication: The role of charge in 1,2,3-triazol(ium)-based halogen bonding activators.
• Authors of publication: Dreger, Alexander; Engelage, Elric; Mallick, Bert; Beer, Paul D.; Huber, Stefan M.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 32
• Pages of publication: 4013 - 4016
• a: 15.479 ± 0.005 Å
• b: 16.978 ± 0.005 Å
• c: 13.102 ± 0.005 Å
• α: 90°
• β: 99.204 ± 0.005°
• γ: 90°
• Cell volume: 3399 ± 2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 5
• 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: 0.0349
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No