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Information card for entry 2311905
Preview
| Coordinates | 2311905.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C10 H9 N3 O3 S2 |
|---|---|
| Calculated formula | C10 H9 N3 O3 S2 |
| SMILES | C1(=NNC(=O)c2ccc(cc2)N(=O)=O)SCCS1 |
| Title of publication | Planarity of benzoylthiocarbazate tuberculostatics. IV. Polymorphs of N'-(1,3-dithiolan-2-ylidene)-4-nitrobenzohydrazide. |
| Authors of publication | Szczesio, Małgorzata; Olczak, Andrzej; Gobis, Katarzyna; Główka, Marek L |
| Journal of publication | Acta crystallographica. Section C, Structural chemistry |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | Pt 10 |
| Pages of publication | 797 - 802 |
| a | 5.0506 ± 0.0002 Å |
| b | 8.0441 ± 0.0003 Å |
| c | 14.1954 ± 0.0005 Å |
| α | 96.877 ± 0.001° |
| β | 95.134 ± 0.002° |
| γ | 96.306 ± 0.001° |
| Cell volume | 566.02 ± 0.04 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0265 |
| Residual factor for significantly intense reflections | 0.0263 |
| Weighted residual factors for significantly intense reflections | 0.0717 |
| Weighted residual factors for all reflections included in the refinement | 0.072 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.088 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2311905.cif |
| 246162 | 2019-12-26 | cif/ Adding structures of 2311904, 2311905, 2311906, 2311907 via cif-deposit CGI script. |
2311905.cif |
All data in the COD and the database itself are dedicated to the
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.
Users of the data should acknowledge the original authors of the
structural data.