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Information card for entry 7208173
Preview
| Coordinates | 7208173.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | (4-(diazan-2-ium-1-ylcarbonyl)pyridinium)?(but-2-yn-1-olate)2 |
|---|---|
| Formula | C14 H15 N3 O5 |
| Calculated formula | C14 H15 N3 O5 |
| SMILES | c1(cc[nH+]cc1)C(=O)N[NH3+].C(=O)(C#CC)[O-].C(=O)(C#CC)[O-] |
| Title of publication | Stoichiometric variation in two molecular salts of the anti-tuberculosis drug isoniazid with 2-butynoic acid |
| Authors of publication | Chiya, Thabang J.; Lemmerer, Andreas |
| Journal of publication | CrystEngComm |
| Year of publication | 2012 |
| Journal volume | 14 |
| Journal issue | 16 |
| Pages of publication | 5124 |
| a | 6.8587 ± 0.0007 Å |
| b | 13.6008 ± 0.0015 Å |
| c | 31.175 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2908.1 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1283 |
| Residual factor for significantly intense reflections | 0.0641 |
| Weighted residual factors for significantly intense reflections | 0.1467 |
| Weighted residual factors for all reflections included in the refinement | 0.1724 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301863 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/20/ Each referenced PubChem compound corresponds to the full crystal structure. |
7208173.cif |
| 180412 | 2016-03-26 | cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/81. |
7208173.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7208173.cif |
| 64212 | 2012-08-11 | cif/ Adding structures of 7208172, 7208173 via cif-deposit CGI script. |
7208173.cif |
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