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Information card for entry 7240290
Preview
| Coordinates | 7240290.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C6 H7 N3 O |
|---|---|
| Calculated formula | C6 H7 N3 O |
| SMILES | O=C(NN)c1ccncc1 |
| Title of publication | Discovery of new polymorphs of the tuberculosis drug isoniazid |
| Authors of publication | Zhang, Keke; Fellah, Noalle; Shtukenberg, Alexander G.; Fu, Xiaoyan; Hu, Chunhua; Ward, Michael D. |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 34.428 ± 0.005 Å |
| b | 3.812 ± 0.0006 Å |
| c | 19.787 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2596.8 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 29 |
| Hermann-Mauguin space group symbol | P c a 21 |
| Hall space group symbol | P 2c -2ac |
| Residual factor for all reflections | 0.085 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.105 |
| Weighted residual factors for all reflections included in the refinement | 0.1202 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 250517 (current) | 2020-04-09 | cif/ Adding structures of 7240290 via cif-deposit CGI script. |
7240290.cif |
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Users of the data should acknowledge the original authors of the
structural data.