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Information card for entry 4517080
Preview
| Coordinates | 4517080.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | gallic acid isoniazid dihydrate |
|---|---|
| Chemical name | 3,4,5-trihydroxybenzoic acid:isonicotinic acid hydrazide dihydrate |
| Formula | C13 H15 N3 O7 |
| Calculated formula | C13 H15 N3 O7 |
| SMILES | C(=O)(c1cc(c(c(c1)O)O)O)[O-].C(=O)(c1cc[nH+]cc1)NN.O |
| 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 | 6.8406 ± 0.0004 Å |
| b | 22.4497 ± 0.0009 Å |
| c | 8.9864 ± 0.0005 Å |
| α | 90° |
| β | 101.49 ± 0.005° |
| γ | 90° |
| Cell volume | 1352.38 ± 0.12 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.074 |
| Residual factor for significantly intense reflections | 0.0565 |
| Weighted residual factors for significantly intense reflections | 0.1036 |
| Weighted residual factors for all reflections included in the refinement | 0.1151 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.035 |
| 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. |
4517080.cif |
| 239733 | 2019-11-24 | cif/ Adding structures of 4517076, 4517077, 4517078, 4517079, 4517080, 4517081, 4517082 via cif-deposit CGI script. |
4517080.cif |
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Users of the data should acknowledge the original authors of the
structural data.