Information card for entry 7240284

Structure parameters

• Formula: C22 H20 Cl I N6 O S
• Calculated formula: C22 H20 Cl I N6 O S
• SMILES: [I-].Clc1c(C2=Nn3c(nnc3c3ncccc3)c3[n+](C2)cccc3)cccc1.S(=O)(C)C
• 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: 7.6849 ± 0.0004 Å
• b: 11.331 ± 0.0005 Å
• c: 14.1776 ± 0.0007 Å
• α: 94.684 ± 0.002°
• β: 94.245 ± 0.002°
• γ: 106.982 ± 0.002°
• Cell volume: 1170.56 ± 0.1 ų
• Cell temperature: 297.99 K
• Ambient diffraction temperature: 297.99 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.022
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0481
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No