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Information card for entry 2021461
Preview
| Coordinates | 2021461.cif |
|---|---|
| Structure factors | 2021461.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Common name | 4-<i>tert</i>-Butylbenzoic acid–<i>N</i>'-(diphenylmethylene)isonicotinohydrazide |
|---|---|
| Chemical name | 4-<i>tert</i>-Butylbenzoic acid–<i>N</i>'-(diphenylmethylene)pyridine-4-carbohydrazide (1/1) |
| Formula | C30 H29 N3 O3 |
| Calculated formula | C30 H29 N3 O3 |
| SMILES | c1(ccncc1)C(=O)NN=C(c1ccccc1)c1ccccc1.c1(ccc(cc1)C(C)(C)C)C(=O)O |
| Title of publication | Covalent-assisted supramolecular synthesis: the effect of hydrogen bonding in cocrystals of 4-<i>tert</i>-butylbenzoic acid with isoniazid and its derivatized forms |
| Authors of publication | Madeley, Lee G.; Levendis, Demetrius C.; Lemmerer, Andreas |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 2 |
| a | 7.6967 ± 0.0001 Å |
| b | 10.1984 ± 0.0002 Å |
| c | 15.9931 ± 0.0003 Å |
| α | 90° |
| β | 93.505 ± 0.001° |
| γ | 90° |
| Cell volume | 1253.01 ± 0.04 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 | 0.038 |
| Residual factor for significantly intense reflections | 0.0345 |
| Weighted residual factors for significantly intense reflections | 0.0884 |
| Weighted residual factors for all reflections included in the refinement | 0.0914 |
| 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 | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301801 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/02 Each referenced PubChem compound corresponds to the full crystal structure. |
2021461.cif 2021461.hkl |
| 213386 | 2019-01-30 | cif/ hkl/ Adding structures of 2021458, 2021459, 2021460, 2021461, 2021462 via cif-deposit CGI script. |
2021461.cif 2021461.hkl |
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Users of the data should acknowledge the original authors of the
structural data.