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Information card for entry 4507464
Preview
| Coordinates | 4507464.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Common name | izoniazid - suberic acid cocrystal |
|---|---|
| Formula | C20 H28 N6 O6 |
| Calculated formula | C20 H28 N6 O6 |
| SMILES | OC(=O)CCCCCCC(=O)O.NNC(=O)c1ccncc1.O=C(c1ccncc1)NN |
| 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 | 6.8989 ± 0.0002 Å |
| b | 7.4686 ± 0.0003 Å |
| c | 21.375 ± 0.0009 Å |
| α | 84.096 ± 0.001° |
| β | 82.381 ± 0.001° |
| γ | 89.843 ± 0.002° |
| Cell volume | 1085.77 ± 0.07 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0666 |
| Residual factor for significantly intense reflections | 0.0453 |
| Weighted residual factors for significantly intense reflections | 0.1145 |
| Weighted residual factors for all reflections included in the refinement | 0.1296 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.957 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201982 (current) | 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. |
4507464.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. |
4507464.cif |
| 85521 | 2013-05-07 | cif/ Adding structures of 4507462, 4507463, 4507464, 4507465, 4507466 via cif-deposit CGI script. |
4507464.cif |
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Users of the data should acknowledge the original authors of the
structural data.