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Information card for entry 8104838
Preview
| Coordinates | 8104838.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H12 B Br N2 |
|---|---|
| Calculated formula | C16 H12 B Br N2 |
| SMILES | Brc1ccc(cc1)B1Nc2cccc3cccc(N1)c23 |
| Title of publication | The crystal structre of 2-(4-bromophenyl)-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine, C16H12BBrN2 |
| Authors of publication | Ding, Siyi; Zhu, Min; Miao, Zong-Cheng |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 2 |
| Pages of publication | 383 - 384 |
| a | 4.7061 ± 0.0003 Å |
| b | 10.4639 ± 0.0006 Å |
| c | 13.5675 ± 0.0008 Å |
| α | 90° |
| β | 97.512 ± 0.002° |
| γ | 90° |
| Cell volume | 662.39 ± 0.07 Å3 |
| Cell temperature | 190 K |
| Ambient diffraction temperature | 189.98 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0385 |
| Residual factor for significantly intense reflections | 0.0384 |
| Weighted residual factors for significantly intense reflections | 0.0994 |
| Weighted residual factors for all reflections included in the refinement | 0.0995 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273921 (current) | 2022-03-23 | cif/ Adding structures of 8104838 via cif-deposit CGI script. |
8104838.cif |
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Users of the data should acknowledge the original authors of the
structural data.