Information card for entry 7240286

Structure parameters

• Formula: C20 H15 I N6 O
• Calculated formula: C20 H15 I N6 O
• SMILES: [I-].Oc1ccc(C2=Nn3c(nnc3c3ncccc3)c3[n+](C2)cccc3)cc1
• 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: 8.0435 ± 0.0006 Å
• b: 11.5711 ± 0.001 Å
• c: 27.338 ± 0.002 Å
• α: 90°
• β: 95.054 ± 0.005°
• γ: 90°
• Cell volume: 2534.5 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• 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: 0.1421
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1699
• Weighted residual factors for all reflections included in the refinement: 0.1942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No