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Information card for entry 2021047
Preview
| Coordinates | 2021047.cif |
|---|---|
| Structure factors | 2021047.hkl |
| Original IUCr paper | HTML |
| Chemical name | Methyl 2-[amino(pyridin-3-yl)methylidene]hydrazinecarbodithioate |
|---|---|
| Formula | C8 H10 N4 S2 |
| Calculated formula | C8 H10 N4 S2 |
| SMILES | C(=S)(SC)N/N=C(N)/c1cccnc1 |
| 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 | 7.2793 ± 0.0009 Å |
| b | 19.962 ± 0.002 Å |
| c | 7.4299 ± 0.0009 Å |
| α | 90° |
| β | 105.205 ± 0.003° |
| γ | 90° |
| Cell volume | 1041.8 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0305 |
| Residual factor for significantly intense reflections | 0.0305 |
| Weighted residual factors for significantly intense reflections | 0.0871 |
| Weighted residual factors for all reflections included in the refinement | 0.0871 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.118 |
| Diffraction radiation wavelength | 1.54178 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. |
2021047.cif 2021047.hkl |
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Users of the data should acknowledge the original authors of the
structural data.