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Information card for entry 1543730
Preview
| Coordinates | 1543730.cif |
|---|---|
| Structure factors | 1543730.hkl |
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,1-Difluoro-3-phenyl-9-(pyridin-2-yl)-1<i>H</i>-1λ^4^,11λ^4^-1,3,5,2-oxadiazaborinino[3,4-<i>a</i>][1,8]naphthyridine |
|---|---|
| Formula | C20 H13 B F2 N4 O |
| Calculated formula | C20 H13 B F2 N4 O |
| SMILES | [B]1(F)(F)[n]2c(N=C(O1)c1ccccc1)ccc1ccc(nc21)c1ncccc1 |
| Title of publication | 1,1-Difluoro-3-phenyl-9-(pyridin-2-yl)-1<i>H</i>-1λ^4^,11λ^4^-1,3,5,2-oxadiazaborinino[3,4-<i>a</i>][1,8]naphthyridine |
| Authors of publication | Wang, Bang Zhong; Zhou, Yong; Zhou, Jun Ping; Luo, Jian Song; Chi, Shao Ming |
| Journal of publication | IUCrData |
| Year of publication | 2016 |
| Journal volume | 1 |
| Journal issue | 7 |
| Pages of publication | x161129 |
| a | 10.144 ± 0.002 Å |
| b | 16.276 ± 0.003 Å |
| c | 10.491 ± 0.002 Å |
| α | 90° |
| β | 101.27 ± 0.03° |
| γ | 90° |
| Cell volume | 1698.7 ± 0.6 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1218 |
| Residual factor for significantly intense reflections | 0.0691 |
| Weighted residual factors for significantly intense reflections | 0.2002 |
| Weighted residual factors for all reflections included in the refinement | 0.233 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1543730.cif 1543730.hkl |
| 184631 | 2016-07-23 | cif/ hkl/ Adding structures of 1543730 via cif-deposit CGI script. |
1543730.cif 1543730.hkl |
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Users of the data should acknowledge the original authors of the
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