Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2108290
Preview
| Coordinates | 2108290.cif |
|---|---|
| Structure factors | 2108290.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 1,2,3,5-Tetrachlorobenzene |
|---|---|
| Formula | C6 H2 Cl4 |
| Calculated formula | C6 H2 Cl4 |
| SMILES | c1(Cl)c(Cl)c(Cl)cc(Cl)c1 |
| Title of publication | Melting point, molecular symmetry and aggregation of tetrachlorobenzene isomers: the role of halogen bonding |
| Authors of publication | Bujak, Maciej |
| Journal of publication | Acta Crystallographica Section B |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 5 |
| Pages of publication | 458 - 466 |
| a | 3.83433 ± 0.00011 Å |
| b | 23.9377 ± 0.0006 Å |
| c | 17.2355 ± 0.0004 Å |
| α | 90° |
| β | 94.293 ± 0.003° |
| γ | 90° |
| Cell volume | 1577.52 ± 0.07 Å3 |
| Cell temperature | 270 ± 0.1 K |
| Ambient diffraction temperature | 270 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0381 |
| Residual factor for significantly intense reflections | 0.0246 |
| Weighted residual factors for significantly intense reflections | 0.0575 |
| Weighted residual factors for all reflections included in the refinement | 0.0599 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211192 (current) | 2018-09-27 | cif/ hkl/ Adding structures of 2108288, 2108289, 2108290, 2108291 via cif-deposit CGI script. |
2108290.cif 2108290.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.