Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4507462
Preview
| Coordinates | 4507462.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider; PubChem |
| Common name | isoniazid - benzoic acid cocrystal |
|---|---|
| Formula | C13 H13 N3 O3 |
| Calculated formula | C13 H13 N3 O3 |
| SMILES | O=C(NN)c1ccncc1.O=C(O)c1ccccc1 |
| Title of publication | Crystal and Molecular Structure and Stability of Isoniazid Cocrystals with Selected Carboxylic Acids |
| Authors of publication | Sarcevica, Inese; Orola, Liana; Veidis, Mikelis V.; Podjava, Anton; Belyakov, Sergey |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 3 |
| Pages of publication | 1082 |
| a | 25.8154 ± 0.0012 Å |
| b | 3.888 ± 0.0006 Å |
| c | 6.1323 ± 0.0006 Å |
| α | 90° |
| β | 88.416 ± 0.004° |
| γ | 90° |
| Cell volume | 615.27 ± 0.12 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.1125 |
| Residual factor for significantly intense reflections | 0.0623 |
| Weighted residual factors for significantly intense reflections | 0.1133 |
| Weighted residual factors for all reflections included in the refinement | 0.1329 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.034 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301842 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure. |
4507462.cif |
| 201982 | 2017-10-13 | cif/ Marking COD entries in range 4 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
4507462.cif |
| 179610 | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/74. |
4507462.cif |
| 85521 | 2013-05-07 | cif/ Adding structures of 4507462, 4507463, 4507464, 4507465, 4507466 via cif-deposit CGI script. |
4507462.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.