Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2109079
Preview
| Coordinates | 2109079.cif |
|---|---|
| Structure factors | 2109079.hkl |
| Original IUCr paper | HTML |
| Chemical name | bromoethane |
|---|---|
| Formula | C2 H5 Br |
| Calculated formula | C2 H5 Br |
| SMILES | BrCC |
| Title of publication | Evolution of intermolecular contacts with temperature and pressure in bromoethane and iodoethane – a comparative study |
| Authors of publication | Bujak, Maciej; Olejniczak, Anna; Podsiadło, Marcin |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2022 |
| Journal volume | 78 |
| Journal issue | 6 |
| a | 5.5087 ± 0.0004 Å |
| b | 9.8814 ± 0.0008 Å |
| c | 6.9315 ± 0.0006 Å |
| α | 90° |
| β | 100.379 ± 0.008° |
| γ | 90° |
| Cell volume | 371.13 ± 0.05 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0252 |
| Residual factor for significantly intense reflections | 0.0211 |
| Weighted residual factors for significantly intense reflections | 0.0469 |
| Weighted residual factors for all reflections included in the refinement | 0.0484 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 279168 (current) | 2022-11-10 | cif/ hkl/ Adding structures of 2109077, 2109078, 2109079, 2109080, 2109081, 2109082, 2109083, 2109084, 2109085, 2109086, 2109087, 2109088, 2109089, 2109090 via cif-deposit CGI script. |
2109079.cif 2109079.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.