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Information card for entry 1571494
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| Coordinates | 1571494.cif |
|---|---|
| Original IUCr paper | HTML |
| Common name | 4-EtPyBdanI |
|---|---|
| Chemical name | 1-Ethyl-4-(1<i>H</i>-naphtho[1,8-<i>de</i>][1,3,2]diazaborinin-2(3<i>H</i>)-yl)pyridin-1-ium iodide |
| Formula | C17 H17 B I N3 |
| Calculated formula | C17 H17 B I N3 |
| SMILES | [I-].[n+]1(ccc(cc1)B1Nc2c3c(N1)cccc3ccc2)CC |
| Title of publication | 4-(1H-2,3-Dihydronaphtho[1,8-de][1,3,2]diazaborinin-2-yl)-1-ethylpyridin-1-ium iodide |
| Authors of publication | Hashimoto, Shu; Okuno, Tsunehisa |
| Journal of publication | IUCrData |
| Year of publication | 2024 |
| Journal volume | 9 |
| Journal issue | 4 |
| Pages of publication | x240362 |
| a | 7.08 ± 0.0003 Å |
| b | 10.6304 ± 0.0003 Å |
| c | 11.065 ± 0.0003 Å |
| α | 89.715 ± 0.002° |
| β | 79.711 ± 0.003° |
| γ | 89.598 ± 0.002° |
| Cell volume | 819.37 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0226 |
| Residual factor for significantly intense reflections | 0.02 |
| Weighted residual factors for significantly intense reflections | 0.0513 |
| Weighted residual factors for all reflections included in the refinement | 0.0521 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| 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 |
|---|---|---|---|
| 300370 (current) | 2025-07-05 | Updating bibliography information from the data sent by Robert McMeeking. cod/ (saulius@pterodaktilis) |
1571494.cif |
| 291388 | 2024-04-27 | cif/ Adding structures of 1571494 via cif-deposit CGI script. |
1571494.cif |
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Users of the data should acknowledge the original authors of the
structural data.