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Information card for entry 7160611
Preview
| Coordinates | 7160611.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 Heter-ocycles from Ortho-Ethynylbenzaldehydes and Anilines |
| Authors of publication | Zhao, Juan; Qian, Huimin; Zi, You; Ji, Shun-Jun; Xu, Xiao-Ping |
| Journal of publication | Organic & Biomolecular Chemistry |
| Year of publication | 2025 |
| 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 Å3 |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300251 (current) | 2025-06-28 | cif/ Adding structures of 7160611, 7160612 via cif-deposit CGI script. |
7160611.cif |
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