Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242922
Preview
| Coordinates | 2242922.cif |
|---|---|
| Structure factors | 2242922.hkl |
| Original IUCr paper | HTML |
| Chemical name | 1-Anilino-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid monohydrate |
|---|---|
| Formula | C10 H12 N4 O3 |
| Calculated formula | C10 H12 N4 O3 |
| Title of publication | Crystal structure of 1-anilino-5-methyl-1<i>H</i>-1,2,3-triazole-4-carboxylic acid monohydrate |
| Authors of publication | Moreira, Olívia B. O.; Freitas, Maria Clara R.; Souza, Karynne C.; Jordão, Alessandro K.; Resende, Jackson A. L. C. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 6 |
| Pages of publication | 738 - 741 |
| a | 7.2288 ± 0.0014 Å |
| b | 6.8265 ± 0.0014 Å |
| c | 23.922 ± 0.005 Å |
| α | 90° |
| β | 98.69 ± 0.03° |
| γ | 90° |
| Cell volume | 1166.9 ± 0.4 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0718 |
| Residual factor for significantly intense reflections | 0.0412 |
| Weighted residual factors for significantly intense reflections | 0.0876 |
| Weighted residual factors for all reflections included in the refinement | 0.0997 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214935 (current) | 2019-05-04 | cif/ hkl/ Adding structures of 2242922 via cif-deposit CGI script. |
2242922.cif 2242922.hkl |
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.