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Information card for entry 2242457
Preview
| Coordinates | 2242457.cif |
|---|---|
| Structure factors | 2242457.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 2-[2-(3-Nitrobenzenesulfonyl)hydrazinyl]-1,3-benzothiazol-3-ium; 3-nitrobenzenesulfonate |
|---|---|
| Formula | C19 H15 N5 O9 S3 |
| Calculated formula | C19 H15 N5 O9 S3 |
| SMILES | c12ccccc1[nH+]c(s2)NNS(=O)(=O)c1cccc(c1)N(=O)=O.c1(cc(ccc1)N(=O)=O)S(=O)(=O)[O-] |
| Title of publication | Expected and unexpected products of reactions of 2-hydrazinylbenzothiazole with 3-nitrobenzenesulfonyl chloride in different solvents |
| Authors of publication | Morscher, Alexandra; de Souza, Marcus V. N.; Wardell, James L.; Harrison, William T. A. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 673 - 677 |
| a | 10.0399 ± 0.0005 Å |
| b | 10.7585 ± 0.0004 Å |
| c | 11.3372 ± 0.0006 Å |
| α | 85.607 ± 0.004° |
| β | 71.369 ± 0.005° |
| γ | 77.115 ± 0.004° |
| Cell volume | 1131.17 ± 0.1 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 | 0.0312 |
| Residual factor for significantly intense reflections | 0.0294 |
| Weighted residual factors for significantly intense reflections | 0.0745 |
| Weighted residual factors for all reflections included in the refinement | 0.0758 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242457.cif 2242457.hkl |
| 207550 | 2018-04-30 | cif/ hkl/ Adding structures of 2242455, 2242456, 2242457 via cif-deposit CGI script. |
2242457.cif 2242457.hkl |
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Users of the data should acknowledge the original authors of the
structural data.