Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4517083
Preview
| Coordinates | 4517083.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | gallic acid isoniazid |
|---|---|
| Formula | C13 H13 N3 O6 |
| Calculated formula | C13 H13 N3 O6 |
| SMILES | c1(cc(c(c(c1)O)O)O)C(=O)O.c1(ccncc1)C(=O)NN |
| Title of publication | Structural Insights into Proton Conduction in Gallic Acid–Isoniazid Cocrystals |
| Authors of publication | Kaur, Ramanpreet; Perumal, S. S. R. R.; Bhattacharyya, Aninda J.; Yashonath, S.; Guru Row, T. N. |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2014 |
| Journal volume | 14 |
| Journal issue | 2 |
| Pages of publication | 423 |
| a | 8.7747 ± 0.0011 Å |
| b | 11.9694 ± 0.0012 Å |
| c | 13.4401 ± 0.0012 Å |
| α | 93.376 ± 0.008° |
| β | 98.452 ± 0.009° |
| γ | 107.854 ± 0.01° |
| Cell volume | 1320.9 ± 0.3 Å3 |
| Cell temperature | 433 ± 2 K |
| Ambient diffraction temperature | 433 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.146 |
| Residual factor for significantly intense reflections | 0.0846 |
| Weighted residual factors for significantly intense reflections | 0.2127 |
| Weighted residual factors for all reflections included in the refinement | 0.2491 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| 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 |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4517083.cif |
| 250444 | 2020-04-07 | cif/4 Fixing Z values and formulae |
4517083.cif |
| 239734 | 2019-11-24 | cif/ Adding structures of 4517083 via cif-deposit CGI script. |
4517083.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.