Information card for entry 7160611

Structure parameters

• Chemical name: 2-(4-bromophenyl)isoquinolin-2-ium iodide
• Formula: C15 H11 Br I N
• Calculated formula: C15 H11 Br I N
• Title of publication: Mild and efficient construction of nitrogen-containing heterocycles from <i>ortho</i>-ethynylbenzaldehydes and anilines.
• Authors of publication: Zhao, Juan; Qian, Hui-Min; Zi, You; Ji, Shun-Jun; Xu, Xiao-Ping
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 29
• Pages of publication: 6938 - 6942
• a: 9.7506 ± 0.0011 Å
• b: 11.3088 ± 0.0013 Å
• c: 13.4947 ± 0.0017 Å
• α: 90°
• β: 106.994 ± 0.012°
• γ: 90°
• Cell volume: 1423.1 ± 0.3 ų
• Cell temperature: 294.45 ± 0.11 K
• Ambient diffraction temperature: 294.45 ± 0.11 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0912
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No