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Information card for entry 4517059
Preview
| Coordinates | 4517059.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H11 N3 O S |
|---|---|
| Calculated formula | C12 H11 N3 O S |
| SMILES | c1(ccncc1)C(=O)N/N=C(C)/c1sccc1 |
| Title of publication | Solvent-Free and Catalysis-Free Approach to the Solid State in Situ Growth of Crystalline Isoniazid Hydrazones |
| Authors of publication | Trzesowska-Kruszynska, Agata |
| Journal of publication | Crystal Growth & Design |
| Year of publication | 2013 |
| Journal volume | 13 |
| Journal issue | 9 |
| Pages of publication | 3892 |
| a | 3.9533 ± 0.0002 Å |
| b | 10.6197 ± 0.0004 Å |
| c | 14.3961 ± 0.0006 Å |
| α | 74.675 ± 0.002° |
| β | 82.622 ± 0.003° |
| γ | 79.443 ± 0.002° |
| Cell volume | 570.99 ± 0.04 Å3 |
| Cell temperature | 291 ± 0.3 K |
| Ambient diffraction temperature | 291 ± 0.3 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0353 |
| Residual factor for significantly intense reflections | 0.0349 |
| Weighted residual factors for significantly intense reflections | 0.0962 |
| Weighted residual factors for all reflections included in the refinement | 0.0966 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.109 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 239716 (current) | 2019-11-24 | cif/ Adding structures of 4517059 via cif-deposit CGI script. |
4517059.cif |
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Users of the data should acknowledge the original authors of the
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