Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1561874
Preview
| Coordinates | 1561874.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | NTB2 |
|---|---|
| Formula | C13 H9 Br2 N O S |
| Calculated formula | C13 H9 Br2 N O S |
| SMILES | c12ccccc1c1c(c(c2OCC)Br)sc(n1)Br |
| Title of publication | Atom-Efficient Halogen‒Halogen Interactions Assist One-, Two-, and Three-Dimensional Molecular Zippers |
| Authors of publication | John, Athira T.; Narayanasamy, Akshaya; George, Deepu; Hariharan, Mahesh |
| Journal of publication | The Journal of Physical Chemistry C |
| Year of publication | 2021 |
| a | 4.0327 ± 0.0018 Å |
| b | 9.774 ± 0.005 Å |
| c | 16.841 ± 0.008 Å |
| α | 104.639 ± 0.013° |
| β | 91.864 ± 0.013° |
| γ | 95.118 ± 0.014° |
| Cell volume | 638.6 ± 0.5 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1265 |
| Residual factor for significantly intense reflections | 0.0515 |
| Weighted residual factors for significantly intense reflections | 0.1125 |
| Weighted residual factors for all reflections included in the refinement | 0.1477 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 264258 (current) | 2021-04-17 | cif/ Adding structures of 1561874 via cif-deposit CGI script. |
1561874.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.