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Information card for entry 2023205
Preview
| Coordinates | 2023205.cif |
|---|---|
| Original IUCr paper | HTML |
| Chemical name | Diethyl 4,4'-(diazene-1,2-diyl)bis(3,5-difluorobenzoate) |
|---|---|
| Formula | C18 H14 F4 N2 O4 |
| Calculated formula | C18 H14 F4 N2 O4 |
| 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 | 4.6106 ± 0.0017 Å |
| b | 8.839 ± 0.003 Å |
| c | 10.969 ± 0.004 Å |
| α | 99.33 ± 0.008° |
| β | 99.431 ± 0.008° |
| γ | 96.442 ± 0.007° |
| Cell volume | 430.7 ± 0.3 Å3 |
| Cell temperature | 100.15 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.064 |
| Residual factor for significantly intense reflections | 0.0466 |
| Weighted residual factors for significantly intense reflections | 0.1381 |
| Weighted residual factors for all reflections included in the refinement | 0.1499 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| 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. |
2023205.cif |
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Users of the data should acknowledge the original authors of the
structural data.