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Information card for entry 2022495
Preview
| Coordinates | 2022495.cif |
|---|---|
| Structure factors | 2022495.hkl |
| Original IUCr paper | HTML |
| Chemical name | 4-Nitrobenzenesulfonamide–4-nitropyridine <i>N</i>-oxide (1/1) |
|---|---|
| Formula | C11 H10 N4 O7 S |
| Calculated formula | C11 H10 N4 O7 S |
| SMILES | O=n1ccc(N(=O)=O)cc1.O=S(=O)(N)c1ccc(N(=O)=O)cc1 |
| Title of publication | A novel hydrogen-bonding <i>N</i>-oxide–sulfonamide–nitro N—H···O synthon determining the architecture of benzenesulfonamide cocrystals |
| Authors of publication | Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka J.; Wojtulewski, Sławomir; Palusiak, Marcin |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 1 |
| Pages of publication | 7 - 13 |
| a | 9.8459 ± 0.0002 Å |
| b | 10.953 ± 0.0002 Å |
| c | 12.6881 ± 0.0003 Å |
| α | 90° |
| β | 91.524 ± 0.002° |
| γ | 90° |
| Cell volume | 1367.83 ± 0.05 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0317 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0787 |
| Weighted residual factors for all reflections included in the refinement | 0.0802 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271669 (current) | 2022-01-01 | cif/ hkl/ Adding structures of 2022495, 2022496 via cif-deposit CGI script. |
2022495.cif 2022495.hkl |
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Users of the data should acknowledge the original authors of the
structural data.