Information card for entry 7240283

Structure parameters

• Formula: C20 H18 I N6 O2
• Calculated formula: C20 H18 I N6 O2
• SMILES: c1(c2ccccn2)nnc2c3cccc[n+]3CC(=Nn12)c1ccccc1.[I-].[OH].O
• Title of publication: A practical strategy for construction and regulation of multi-functional triazepinium salts via highly efficient I2-catalyzed cyclization
• Authors of publication: Liu, Lang; She, Mengyao; Zhang, Jun; Wang, Zhaohui; Liu, Hua; Tang, Mi; Liu, Ping; Zhang, Shengyong; Li, Jianli
• Journal of publication: Green Chemistry
• Year of publication: 2020
• Journal volume: 22
• Journal issue: 10
• Pages of publication: 3111 - 3116
• a: 9.7382 ± 0.0014 Å
• b: 10.0324 ± 0.0013 Å
• c: 11.2964 ± 0.0015 Å
• α: 73.551 ± 0.007°
• β: 87.711 ± 0.007°
• γ: 74.719 ± 0.007°
• Cell volume: 1020.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0532
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No