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Information card for entry 2022507
Preview
| Coordinates | 2022507.cif |
|---|---|
| Structure factors | 2022507.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-(Dimethylamino)-1,1-difluoro-1<i>H</i>-pyrido[1,2-<i>c</i>][1,3,5,2]-oxadiazaborinin-9-ium-1-uide |
|---|---|
| Formula | C8 H10 B F2 N3 O |
| Calculated formula | C8 H10 B F2 N3 O |
| SMILES | [B]1(OC(=Nc2cccc[n]12)N(C)C)(F)F |
| Title of publication | Effect of conjugated system extension on structural features and electron-density distribution in charge–transfer difluoroborates |
| Authors of publication | Ośmiałowski, Borys; Dziuk, Błażej; Ejsmont, Krzysztof; Checińska, Lilianna; Dobrzańska, Liliana |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 12 |
| Pages of publication | 807 - 813 |
| a | 7.7181 ± 0.0005 Å |
| b | 8.2139 ± 0.0006 Å |
| c | 8.7684 ± 0.0006 Å |
| α | 79.847 ± 0.006° |
| β | 66.782 ± 0.007° |
| γ | 64.907 ± 0.007° |
| Cell volume | 462.62 ± 0.07 Å3 |
| Cell temperature | 100 ± 0.2 K |
| Ambient diffraction temperature | 100 ± 0.2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0498 |
| Residual factor for significantly intense reflections | 0.0433 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1291 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271882 (current) | 2022-01-07 | cif/ hkl/ Adding structures of 2022507, 2022508 via cif-deposit CGI script. |
2022507.cif 2022507.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.