Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7157126
Preview
| Coordinates | 7157126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H24 F9 N9 O3 |
|---|---|
| Calculated formula | C30 H24 F9 N9 O3 |
| 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 | 8.042 ± 0.004 Å |
| b | 10.654 ± 0.005 Å |
| c | 20.098 ± 0.009 Å |
| α | 84.402 ± 0.006° |
| β | 81.612 ± 0.007° |
| γ | 85.682 ± 0.007° |
| Cell volume | 1692.2 ± 1.4 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296.15 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 | 0.1827 |
| Residual factor for significantly intense reflections | 0.0816 |
| Weighted residual factors for significantly intense reflections | 0.1851 |
| Weighted residual factors for all reflections included in the refinement | 0.2402 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.964 |
| 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. |
7157126.cif |
| 225106 | 2019-11-08 | cif/ Updating files of 7157125, 7157126 Original log message: Adding full bibliography for 7157125--7157126.cif. |
7157126.cif |
| 219171 | 2019-10-09 | cif/ Adding structures of 7157125, 7157126 via cif-deposit CGI script. |
7157126.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.