Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2242087
Preview
| Coordinates | 2242087.cif |
|---|---|
| Structure factors | 2242087.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 4,5-Dibromophenanthrene |
|---|---|
| Formula | C14 H8 Br2 |
| Calculated formula | C14 H8 Br2 |
| SMILES | c1ccc(c2c1ccc1cccc(c21)Br)Br |
| Title of publication | Crystal structure of 4,5-dibromophenanthrene |
| Authors of publication | Kim, Nicholas S.; Thamattoor, Dasan M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2017 |
| Journal volume | 73 |
| Journal issue | 4 |
| Pages of publication | 539 - 542 |
| a | 16.84 ± 0.003 Å |
| b | 8.6112 ± 0.0016 Å |
| c | 8.1418 ± 0.0015 Å |
| α | 90° |
| β | 103.735 ± 0.002° |
| γ | 90° |
| Cell volume | 1146.9 ± 0.4 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0341 |
| Residual factor for significantly intense reflections | 0.0298 |
| Weighted residual factors for significantly intense reflections | 0.0796 |
| Weighted residual factors for all reflections included in the refinement | 0.0832 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2242087.cif 2242087.hkl |
| 194408 | 2017-03-22 | cif/ hkl/ Adding structures of 2242087 via cif-deposit CGI script. |
2242087.cif 2242087.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.