Information card for entry 4037815

Structure parameters

• Formula: C23 H27 Cl2 I2 N3 O2
• Calculated formula: C23 H27 Cl2 I2 N3 O2
• SMILES: Ic1[n+](nn(c1I)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C.ClCCl.[O-]C(=O)C
• 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: 11.9179 ± 0.001 Å
• b: 27.124 ± 0.002 Å
• c: 8.6997 ± 0.0007 Å
• α: 90°
• β: 107.515 ± 0.003°
• γ: 90°
• Cell volume: 2681.9 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0321
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.117
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No