Information card for entry 7240285

Structure parameters

• Formula: C22 H16 I N7
• Calculated formula: C22 H16 I N7
• SMILES: [I-].N1=C(C[n+]2ccccc2c2n1c(c1ncccc1)nn2)c1c[nH]c2c1cccc2
• 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: 21.618 ± 0.003 Å
• b: 7.8792 ± 0.001 Å
• c: 23.619 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4023.1 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1005
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1206
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No