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Information card for entry 7122849
Preview
| Coordinates | 7122849.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H12 F N O |
|---|---|
| Calculated formula | C10 H12 F N O |
| Title of publication | Combined Experimental and Theoretical Study of Long-Range H F Interactions in α Fluoro Amides |
| Authors of publication | Cosimi, Elena; Trapp, Nils; Ebert, Marc-Olivier; Wennemers, Helma |
| Journal of publication | Chemical Communications |
| Year of publication | 2019 |
| a | 5.7997 ± 0.0002 Å |
| b | 7.802 ± 0.0003 Å |
| c | 10.7127 ± 0.0004 Å |
| α | 101.38 ± 0.003° |
| β | 93.123 ± 0.003° |
| γ | 94.168 ± 0.003° |
| Cell volume | 472.78 ± 0.03 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0483 |
| Residual factor for significantly intense reflections | 0.0406 |
| Weighted residual factors for significantly intense reflections | 0.111 |
| Weighted residual factors for all reflections included in the refinement | 0.1196 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213166 (current) | 2019-01-17 | cif/ Adding structures of 7122849, 7122850, 7122851 via cif-deposit CGI script. |
7122849.cif |
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Users of the data should acknowledge the original authors of the
structural data.