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Information card for entry 8106764
Preview
| Coordinates | 8106764.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C8 H7 N3 O3 |
|---|---|
| Calculated formula | C8 H7 N3 O3 |
| SMILES | c12ccccc1n(CC(=O)O)nn2=O |
| Title of publication | Crystal structure of 1-(carboxymethyl)-1H-benzo[d][1,2,3]triazole 3-oxide, C8H7N3O3 |
| Authors of publication | Yu, Minxia |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2017 |
| Journal volume | 232 |
| Journal issue | 6 |
| Pages of publication | 1043 - 1044 |
| a | 7.2526 ± 0.0012 Å |
| b | 10.077 ± 0.0018 Å |
| c | 11.906 ± 0.002 Å |
| α | 90° |
| β | 104.393 ± 0.003° |
| γ | 90° |
| Cell volume | 842.8 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 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 | 0.0454 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.0725 |
| Weighted residual factors for all reflections included in the refinement | 0.0766 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 280868 (current) | 2023-02-13 | cif/ Adding structures of 8106764 via cif-deposit CGI script. |
8106764.cif |
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Users of the data should acknowledge the original authors of the
structural data.