Information card for entry 4037810

Structure parameters

• Formula: C20 H22 Cl I2 N3
• Calculated formula: C20 H22 Cl I2 N3
• SMILES: Ic1n(n[n+](c1I)c1c(C)cc(C)cc1C)c1c(cc(cc1C)C)C.[Cl-]
• 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: 32.77 ± 0.004 Å
• b: 9.7269 ± 0.0013 Å
• c: 23.215 ± 0.003 Å
• α: 90°
• β: 134.483 ± 0.003°
• γ: 90°
• Cell volume: 5279.4 ± 1.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0591
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1272
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No