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Information card for entry 7206667
Preview
| Coordinates | 7206667.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | Anthranilic acid Pyrazinamide |
|---|---|
| Chemical name | 2-Aminobenzoic acid Pyrazinecarboxamide |
| Formula | C12 H12 N4 O3 |
| Calculated formula | C12 H12 N4 O3 |
| SMILES | O=C(N)c1nccnc1.OC(=O)c1ccccc1N |
| Title of publication | Pyrazinamide cocrystals and the search for polymorphs |
| Authors of publication | Abourahma, Heba; Cocuzza, Devon S.; Melendez, Jesus; Urban, Jennifer M. |
| Journal of publication | CrystEngComm |
| Year of publication | 2011 |
| Journal volume | 13 |
| Journal issue | 21 |
| Pages of publication | 6442 |
| a | 7.2482 ± 0.001 Å |
| b | 7.5827 ± 0.001 Å |
| c | 12.2794 ± 0.0016 Å |
| α | 77.826 ± 0.002° |
| β | 84.096 ± 0.002° |
| γ | 63.018 ± 0.002° |
| Cell volume | 587.88 ± 0.14 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0877 |
| Residual factor for significantly intense reflections | 0.0471 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1338 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.018 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180397 (current) | 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 7/20/66. |
7206667.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7206667.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7206667.cif |
| 29977 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7206667 via cif-deposit CGI script. |
7206667.cif |
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Users of the data should acknowledge the original authors of the
structural data.