Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 8104675
Preview
| Coordinates | 8104675.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 2-hydroxybenzoic acid <i>N</i>'-(butan-2-ylidene)pyridine-4-carbohydrazide |
|---|---|
| Formula | C17 H19 N3 O4 |
| Calculated formula | C17 H19 N3 O4 |
| SMILES | c1(ccncc1)C(=O)N/N=C(\C)CC.c1(c(cccc1)O)C(=O)O |
| Title of publication | The crystal structure of the co-crystal: 2-hydroxybenzoic acid – N′-(butan-2-ylidene)pyridine-4-carbohydrazide, C10H13N3O·C7H6O3 |
| Authors of publication | Setshedi, Itumeleng B.; Smith, Mark G. |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2021 |
| Journal volume | 236 |
| Journal issue | 5 |
| Pages of publication | 1093 - 1095 |
| a | 7.4038 ± 0.0009 Å |
| b | 30.448 ± 0.003 Å |
| c | 7.6744 ± 0.0008 Å |
| α | 90° |
| β | 112.013 ± 0.003° |
| γ | 90° |
| Cell volume | 1603.9 ± 0.3 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0549 |
| Residual factor for significantly intense reflections | 0.0492 |
| Weighted residual factors for significantly intense reflections | 0.1344 |
| Weighted residual factors for all reflections included in the refinement | 0.1384 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.098 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 273503 (current) | 2022-03-07 | cif/ Adding structures of 8104675 via cif-deposit CGI script. |
8104675.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.