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Information card for entry 2021048
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| Coordinates | 2021048.cif |
|---|---|
| Structure factors | 2021048.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>Z</i>)-Methyl 2-[amino(pyridin-2-yl)methylidene]-1-methylhydrazinecarbodithioate |
|---|---|
| Formula | C9 H12 N4 S2 |
| Calculated formula | C9 H12 N4 S2 |
| SMILES | C(=S)(SC)N(C)/N=C(N)/c1ncccc1 |
| Title of publication | Planarity of heteroaryldithiocarbazic acid derivatives showing tuberculostatic activity: structure‒activity relationships |
| Authors of publication | Szczesio, Małgorzata; Gołka, Jolanta; Korona-Głowniak, Izabela; Orlewska, Czesława; Gobis, Katarzyna; Olczak, Andrzej |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| a | 7.323 ± 0.0002 Å |
| b | 8.5983 ± 0.0002 Å |
| c | 10.0343 ± 0.0002 Å |
| α | 79.167 ± 0.002° |
| β | 71.019 ± 0.002° |
| γ | 84.08 ± 0.002° |
| Cell volume | 586.21 ± 0.03 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 10 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 | 0.0353 |
| Residual factor for significantly intense reflections | 0.035 |
| Weighted residual factors for significantly intense reflections | 0.0983 |
| Weighted residual factors for all reflections included in the refinement | 0.0985 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206693 (current) | 2018-02-28 | cif/ hkl/ Adding structures of 2021046, 2021047, 2021048 via cif-deposit CGI script. |
2021048.cif 2021048.hkl |
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Users of the data should acknowledge the original authors of the
structural data.