Information card for entry 4037811

Structure parameters

• Formula: C20 H22 B F4 I2 N3
• Calculated formula: C20 H22 B F4 I2 N3
• SMILES: Ic1[n+](nn(c1I)c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C.[B](F)(F)(F)[F-]
• Title of publication: Halogen-bonding-induced diverse aggregation of 4,5-diiodo-1,2,3-triazolium salts with different anions
• Authors of publication: Xu, Xingyu; Huang, Shiqing; Zhang, Zengyu; Cao, Lei; Yan, Xiaoyu
• Journal of publication: Beilstein Journal of Organic Chemistry
• Year of publication: 2020
• Journal volume: 16
• Pages of publication: 78 - 87
• a: 15.734 ± 0.003 Å
• b: 16.15 ± 0.004 Å
• c: 18.906 ± 0.004 Å
• α: 109.625 ± 0.006°
• β: 90.918 ± 0.006°
• γ: 118.792 ± 0.005°
• Cell volume: 3872.6 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 297.85 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1692
• Residual factor for significantly intense reflections: 0.0921
• Weighted residual factors for significantly intense reflections: 0.2475
• Weighted residual factors for all reflections included in the refinement: 0.2991
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No