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Information card for entry 1551863
Preview
| Coordinates | 1551863.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | HCTVLM12 |
|---|---|
| Formula | C17 H26 Cl N5 O6 S2 |
| Calculated formula | C17 H26 Cl N5 O6 S2 |
| SMILES | S(=O)(=O)(c1c(Cl)cc2NCNS(=O)(=O)c2c1)N.O=C1NCCCC1.O=C1NCCCC1 |
| 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 | 8.693 ± 0.0006 Å |
| b | 10.6472 ± 0.0007 Å |
| c | 12.8556 ± 0.0009 Å |
| α | 113.672 ± 0.001° |
| β | 98.9 ± 0.001° |
| γ | 95.358 ± 0.001° |
| Cell volume | 1060.61 ± 0.13 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100.15 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0322 |
| Residual factor for significantly intense reflections | 0.0313 |
| Weighted residual factors for significantly intense reflections | 0.0813 |
| Weighted residual factors for all reflections included in the refinement | 0.0821 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301780 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure. |
1551863.cif |
| 216498 | 2019-06-22 | cif/ Adding structures of 1551854, 1551855, 1551856, 1551857, 1551858, 1551859, 1551860, 1551861, 1551862, 1551863, 1551864 via cif-deposit CGI script. |
1551863.cif |
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Users of the data should acknowledge the original authors of the
structural data.