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Information card for entry 1546747
Preview
| Coordinates | 1546747.cif |
|---|---|
| Structure factors | 1546747.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2,2-Difluoro-3-(4-fluorophenyl)-2<i>H</i>-benzo[<i>e</i>][1,3,2]oxazaborinin-3-ium-2-uide |
|---|---|
| Formula | C13 H9 B F3 N O |
| Calculated formula | C13 H9 B F3 N O |
| SMILES | [B]1([N](=Cc2c(O1)cccc2)c1ccc(F)cc1)(F)F |
| Title of publication | 2,2-Difluoro-3-(4-fluorophenyl)-2<i>H</i>-benzo[<i>e</i>][1,3,2]oxazaborinin-3-ium-2-uide |
| Authors of publication | Dziuk, Błażej; Ośmiałowski, Borys; Zakrzewska, Anna; Ejsmont, Krzysztof; Zarychta, Bartosz |
| Journal of publication | IUCrData |
| Year of publication | 2017 |
| Journal volume | 2 |
| Journal issue | 8 |
| Pages of publication | x171109 |
| a | 16.4374 ± 0.0009 Å |
| b | 6.2657 ± 0.0002 Å |
| c | 12.5689 ± 0.0006 Å |
| α | 90° |
| β | 120.523 ± 0.007° |
| γ | 90° |
| Cell volume | 1115.11 ± 0.12 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.029 |
| Residual factor for significantly intense reflections | 0.027 |
| Weighted residual factors for significantly intense reflections | 0.0673 |
| Weighted residual factors for all reflections included in the refinement | 0.0681 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
| 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. |
1546747.cif 1546747.hkl |
| 199461 | 2017-08-02 | cif/ hkl/ Adding structures of 1546747 via cif-deposit CGI script. |
1546747.cif 1546747.hkl |
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Users of the data should acknowledge the original authors of the
structural data.