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Information card for entry 2243849
Preview
| Coordinates | 2243849.cif |
|---|---|
| Structure factors | 2243849.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1,2-Bis(3,5-difluorophenyl)ethane-1,2-dione |
|---|---|
| Formula | C14 H6 F4 O2 |
| Calculated formula | C14 H6 F4 O2 |
| SMILES | Fc1cc(cc(c1)F)C(=O)C(=O)c1cc(cc(c1)F)F |
| Title of publication | Crystal structure of 1,2-bis(3,5-difluorophenyl)ethane-1,2-dione |
| Authors of publication | Brown, Loren C.; Balaich, Gary J. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 7 |
| Pages of publication | 700 - 702 |
| a | 7.0588 ± 0.0002 Å |
| b | 7.4008 ± 0.0002 Å |
| c | 21.5265 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1124.56 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.3 K |
| Ambient diffraction temperature | 100 ± 0.3 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.0393 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0804 |
| Weighted residual factors for all reflections included in the refinement | 0.0851 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 266286 (current) | 2021-06-09 | cif/ hkl/ Adding structures of 2243849 via cif-deposit CGI script. |
2243849.cif 2243849.hkl |
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