Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108852
Preview
| Coordinates | 2108852.cif |
|---|---|
| Structure factors | 2108852.hkl |
| Original IUCr paper | HTML |
| Formula | C6 H3 Br3 |
|---|---|
| Calculated formula | C6 H3 Br3 |
| SMILES | Brc1c(Br)cc(Br)cc1 |
| Title of publication | Properties and interactions ‒ melting point of tribromobenzene isomers |
| Authors of publication | Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2021 |
| Journal volume | 77 |
| Journal issue | 4 |
| a | 29.313 ± 0.002 Å |
| b | 78.645 ± 0.004 Å |
| c | 3.932 ± 0.0002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 9064.5 ± 0.9 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0863 |
| Residual factor for significantly intense reflections | 0.0613 |
| Weighted residual factors for significantly intense reflections | 0.1202 |
| Weighted residual factors for all reflections included in the refinement | 0.1348 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.069 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267783 (current) | 2021-07-28 | cif/ hkl/ Adding structures of 2108847, 2108848, 2108849, 2108850, 2108851, 2108852, 2108853, 2108854, 2108855 via cif-deposit CGI script. |
2108852.cif 2108852.hkl |
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.