Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1571500
Preview
| Coordinates | 1571500.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4-(1<i>H</i>-2,3-Dihydronaphtho[1,8-<i>de</i>][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide monohydrate |
|---|---|
| Formula | C17 H19 B I N3 O |
| Calculated formula | C17 H19 B I N3 O |
| Title of publication | 4-(1H-2,3-Dihydronaphtho[1,8-de][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide monohydrate |
| Authors of publication | Hashimoto, Shu; Miki, Shintaro; Okuno, Tsunehisa |
| Journal of publication | IUCrData |
| Year of publication | 2024 |
| Journal volume | 9 |
| Journal issue | 4 |
| a | 6.746 ± 0.002 Å |
| b | 23.041 ± 0.007 Å |
| c | 10.939 ± 0.003 Å |
| α | 90° |
| β | 97.616 ± 0.005° |
| γ | 90° |
| Cell volume | 1685.3 ± 0.9 Å3 |
| Cell temperature | 93 ± 2 K |
| Ambient diffraction temperature | 93.35 K |
| Number of distinct elements | 6 |
| 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 | 0.0318 |
| Residual factor for significantly intense reflections | 0.0264 |
| Weighted residual factors for significantly intense reflections | 0.0529 |
| Weighted residual factors for all reflections included in the refinement | 0.0555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 291395 (current) | 2024-04-27 | cif/ Adding structures of 1571500 via cif-deposit CGI script. |
1571500.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.