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Information card for entry 8106815
Preview
| Coordinates | 8106815.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C14 H10 N4 O2 |
|---|---|
| Calculated formula | C14 H10 N4 O2 |
| SMILES | n1c([nH]nc1c1cnccc1)c1ccc(C(=O)O)cc1 |
| Title of publication | Crystal structure of 4-(3-(pyridin-3-yl)-1H-1,2,4-triazol-5-yl)benzoic acid, C14H10N4O2 |
| Authors of publication | Zhao, Yan; Zhang, Li |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2016 |
| Journal volume | 231 |
| Journal issue | 1 |
| Pages of publication | 169 - 170 |
| a | 11.75 ± 0.018 Å |
| b | 8.194 ± 0.013 Å |
| c | 12.91 ± 0.02 Å |
| α | 90° |
| β | 102.306 ± 0.019° |
| γ | 90° |
| Cell volume | 1214 ± 3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1017 |
| Residual factor for significantly intense reflections | 0.0505 |
| Weighted residual factors for significantly intense reflections | 0.1098 |
| Weighted residual factors for all reflections included in the refinement | 0.1327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 281247 (current) | 2023-03-02 | cif/ Adding structures of 8106815 via cif-deposit CGI script. |
8106815.cif |
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Users of the data should acknowledge the original authors of the
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