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Information card for entry 8104697
Preview
| Coordinates | 8104697.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C16 H11 B F2 N2 |
|---|---|
| Calculated formula | C16 H11 B F2 N2 |
| SMILES | Fc1cc(cc(F)c1)B1Nc2cccc3cccc(N1)c23 |
| Title of publication | The crystal structure of 2-(3,5-difluorophenyl)-2,3-dihydro-1H-naphtho[1,8-de][1,3,2]diazaborinine, C16H11BF2N2 |
| Authors of publication | Ding, Siyi; Miao, Zong-Cheng |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 4 |
| Pages of publication | 737 - 739 |
| a | 9.0978 ± 0.0014 Å |
| b | 18.58 ± 0.003 Å |
| c | 15.476 ± 0.002 Å |
| α | 90° |
| β | 99.516 ± 0.005° |
| γ | 90° |
| Cell volume | 2580 ± 0.7 Å3 |
| Cell temperature | 193 K |
| Ambient diffraction temperature | 193 K |
| Number of distinct elements | 5 |
| 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 | 0.051 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.1193 |
| Weighted residual factors for all reflections included in the refinement | 0.1307 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation wavelength | 1.34139 Å |
| Diffraction radiation type | GaKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273558 (current) | 2022-03-09 | cif/ Adding structures of 8104697 via cif-deposit CGI script. |
8104697.cif |
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