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Information card for entry 2108291
Preview
| Coordinates | 2108291.cif |
|---|---|
| Structure factors | 2108291.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 | 3.76927 ± 0.0001 Å |
| b | 23.6053 ± 0.0006 Å |
| c | 17.174 ± 0.0004 Å |
| α | 90° |
| β | 94.902 ± 0.002° |
| γ | 90° |
| Cell volume | 1522.46 ± 0.07 Å3 |
| Cell temperature | 90 ± 0.1 K |
| Ambient diffraction temperature | 90 ± 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 | 0.0229 |
| Residual factor for significantly intense reflections | 0.0184 |
| Weighted residual factors for significantly intense reflections | 0.0462 |
| Weighted residual factors for all reflections included in the refinement | 0.0472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| 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. |
2108291.cif 2108291.hkl |
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Users of the data should acknowledge the original authors of the
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