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Information card for entry 7157125
Preview
| Coordinates | 7157125.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C10 H9 F2 N3 O |
|---|---|
| Calculated formula | C10 H9 F2 N3 O |
| Title of publication | Synthesis of 3-(tri/difluoromethyl)-1H-1,2,4-triazol-5(4H)-ones via the cyclization of hydrazinecarboxamides with tri/difluoroacetic anhydride. |
| Authors of publication | You, Yi; Chen, Yueji; You, Chenhui; Wang, Junwen; Weng, Zhiqiang |
| Journal of publication | Organic & biomolecular chemistry |
| Year of publication | 2019 |
| Journal volume | 17 |
| Journal issue | 42 |
| Pages of publication | 9343 - 9347 |
| a | 15.8495 ± 0.0017 Å |
| b | 10.2381 ± 0.0011 Å |
| c | 13.1866 ± 0.0015 Å |
| α | 90° |
| β | 104.544 ± 0.012° |
| γ | 90° |
| Cell volume | 2071.2 ± 0.4 Å3 |
| Cell temperature | 295.54 ± 0.1 K |
| Ambient diffraction temperature | 295.54 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.0547 |
| Residual factor for significantly intense reflections | 0.0381 |
| Weighted residual factors for significantly intense reflections | 0.0988 |
| Weighted residual factors for all reflections included in the refinement | 0.1081 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| 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 |
|---|---|---|---|
| 301861 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/15/ Each referenced PubChem compound corresponds to the full crystal structure. |
7157125.cif |
| 225106 | 2019-11-08 | cif/ Updating files of 7157125, 7157126 Original log message: Adding full bibliography for 7157125--7157126.cif. |
7157125.cif |
| 219171 | 2019-10-09 | cif/ Adding structures of 7157125, 7157126 via cif-deposit CGI script. |
7157125.cif |
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Users of the data should acknowledge the original authors of the
structural data.