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Information card for entry 2022005
Preview
| Coordinates | 2022005.cif |
|---|---|
| Structure factors | 2022005.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2',6'-Difluoro-6-[3-(pyridin-2-yloxy)phenyl]-2,3'-bipyridine |
|---|---|
| Formula | C21 H13 F2 N3 O |
| Calculated formula | C21 H13 F2 N3 O |
| SMILES | Fc1nc(F)ccc1c1nc(c2cc(Oc3ncccc3)ccc2)ccc1 |
| Title of publication | Structures and photophysical properties of two luminescent bipyridine compounds: 2',6'-difluoro-6-[3-(pyridin-2-yloxy)phenyl]-2,3'-bipyridine and 2',6'-dimethoxy-6-[3-(pyridin-2-yloxy)phenyl]-2,3'-bipyridine |
| Authors of publication | Park, Ki-Min; Yang, Kiyull; Moon, Suk-Hee; Kang, Youngjin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 5 |
| a | 11.8772 ± 0.0003 Å |
| b | 17.2089 ± 0.0004 Å |
| c | 8.4838 ± 0.0002 Å |
| α | 90° |
| β | 109.022 ± 0.0006° |
| γ | 90° |
| Cell volume | 1639.35 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 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 | 0.0507 |
| Residual factor for significantly intense reflections | 0.0417 |
| Weighted residual factors for significantly intense reflections | 0.1052 |
| Weighted residual factors for all reflections included in the refinement | 0.1125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250535 (current) | 2020-04-09 | cif/ hkl/ Adding structures of 2022005, 2022006 via cif-deposit CGI script. |
2022005.cif 2022005.hkl |
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Users of the data should acknowledge the original authors of the
structural data.