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Information card for entry 2023203
Preview
| Coordinates | 2023203.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | 4-Amino-3,5-difluorobenzonitrile |
|---|---|
| Formula | C7 H4 F2 N2 |
| Calculated formula | C7 H4 F2 N2 |
| Title of publication | Synthesis, molecular and crystal structures of 4-amino-3,5-difluorobenzonitrile, ethyl 4-amino-3,5-difluorobenzoate, and diethyl 4,4′-(diazene-1,2-diyl)bis(3,5-difluorobenzoate) |
| Authors of publication | Novikov, Egor M.; Guillen Campos, Jesus; Read de Alaniz, Javier; Fonari, Marina S.; Timofeeva, Tatiana V. |
| Journal of publication | Acta Crystallographica Section E Crystallographic Communications |
| Year of publication | 2024 |
| Journal volume | 80 |
| Journal issue | 8 |
| a | 3.7283 ± 0.0004 Å |
| b | 10.5275 ± 0.0012 Å |
| c | 16.9073 ± 0.0019 Å |
| α | 90° |
| β | 94.604 ± 0.002° |
| γ | 90° |
| Cell volume | 661.46 ± 0.13 Å3 |
| Cell temperature | 100.15 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 4 |
| 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 | 0.0578 |
| Residual factor for significantly intense reflections | 0.0467 |
| Weighted residual factors for significantly intense reflections | 0.1233 |
| Weighted residual factors for all reflections included in the refinement | 0.1303 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.086 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 293488 (current) | 2024-07-20 | cif/ Adding structures of 2023203, 2023204, 2023205 via cif-deposit CGI script. |
2023203.cif |
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Users of the data should acknowledge the original authors of the
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