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Information card for entry 1546736
Preview
| Coordinates | 1546736.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C13 H11 Br N2 O3 S |
|---|---|
| Calculated formula | C13 H11 Br N2 O3 S |
| SMILES | C1(=O)c2ccccc2S(=O)(=O)N1[Br][n]1ccc(cc1)C |
| Title of publication | Toward a reverse hierarchy of halogen bonding between bromine and iodine |
| Authors of publication | Aubert, Emmanuel; Espinosa, Enrique; Nicolas, Irène; Jeannin, Olivier; Fourmigué, Marc |
| Journal of publication | Faraday Discuss. |
| Year of publication | 2017 |
| a | 6.9455 ± 0.0013 Å |
| b | 8.1993 ± 0.0014 Å |
| c | 13.825 ± 0.002 Å |
| α | 97.886 ± 0.007° |
| β | 97.939 ± 0.008° |
| γ | 109.479 ± 0.008° |
| Cell volume | 720.8 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 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 | 0.0328 |
| Residual factor for significantly intense reflections | 0.0261 |
| Weighted residual factors for significantly intense reflections | 0.0661 |
| Weighted residual factors for all reflections included in the refinement | 0.0694 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301779 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/54 Each referenced PubChem compound corresponds to the full crystal structure. |
1546736.cif |
| 199364 | 2017-07-27 | cif/ Adding structures of 1546736, 1546737 via cif-deposit CGI script. |
1546736.cif |
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Users of the data should acknowledge the original authors of the
structural data.