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Information card for entry 8106384
Preview
| Coordinates | 8106384.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H9 N3 O2 |
|---|---|
| Calculated formula | C10 H9 N3 O2 |
| SMILES | c1cc(ccc1CC(=O)O)n1cnnc1 |
| Title of publication | Crystal structure of 2-(4-(4H-1,2,4-triazol-4-yl)phenyl)acetic acid, C10H9N3O4 |
| Authors of publication | Sheng, Liang-Quan |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2018 |
| Journal volume | 233 |
| Journal issue | 6 |
| Pages of publication | 1021 - 1022 |
| a | 4.3976 ± 0.0006 Å |
| b | 10.8753 ± 0.0014 Å |
| c | 19.678 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 941.1 ± 0.2 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0519 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.1005 |
| Weighted residual factors for all reflections included in the refinement | 0.1075 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279859 (current) | 2022-12-13 | cif/ Adding structures of 8106384 via cif-deposit CGI script. |
8106384.cif |
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