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Information card for entry 1551862
Preview
| Coordinates | 1551862.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | HCTHPFORMII |
|---|---|
| Formula | C12 H13 Cl N4 O5 S2 |
| Calculated formula | C12 H13 Cl N4 O5 S2 |
| SMILES | S(=O)(=O)(c1cc2S(=O)(=O)NCNc2cc1Cl)N.O=c1[nH]cccc1 |
| Title of publication | Supramolecular synthon hierarchy in sulfonamide cocrystals with <i>syn</i>-amides and <i>N</i>-oxides |
| Authors of publication | Bolla, Geetha; Nangia, Ashwini |
| Journal of publication | IUCrJ |
| Year of publication | 2019 |
| Journal volume | 6 |
| Journal issue | 4 |
| a | 29.442 ± 0.004 Å |
| b | 7.3421 ± 0.0009 Å |
| c | 7.0867 ± 0.0007 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1531.9 ± 0.3 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.1302 |
| Residual factor for significantly intense reflections | 0.0805 |
| Weighted residual factors for significantly intense reflections | 0.1161 |
| Weighted residual factors for all reflections included in the refinement | 0.1278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.09 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216498 (current) | 2019-06-22 | cif/ Adding structures of 1551854, 1551855, 1551856, 1551857, 1551858, 1551859, 1551860, 1551861, 1551862, 1551863, 1551864 via cif-deposit CGI script. |
1551862.cif |
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Users of the data should acknowledge the original authors of the
structural data.