Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1546737
Preview
| Coordinates | 1546737.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C14 H14 Br N3 O3 S |
|---|---|
| Calculated formula | C14 H14 Br N3 O3 S |
| SMILES | C1(=O)c2ccccc2S(=O)([O-])=N1.c1(c[nH+]ccc1N(C)C)Br |
| 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 | 7.2107 ± 0.0003 Å |
| b | 8.5679 ± 0.0004 Å |
| c | 12.2391 ± 0.0005 Å |
| α | 86.641 ± 0.002° |
| β | 79.084 ± 0.002° |
| γ | 87.121 ± 0.002° |
| Cell volume | 740.59 ± 0.06 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 | 0.0388 |
| Residual factor for significantly intense reflections | 0.0346 |
| Weighted residual factors for significantly intense reflections | 0.0939 |
| Weighted residual factors for all reflections included in the refinement | 0.0957 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
| 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. |
1546737.cif |
| 199364 | 2017-07-27 | cif/ Adding structures of 1546736, 1546737 via cif-deposit CGI script. |
1546737.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.