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Information card for entry 7220021
Preview
| Coordinates | 7220021.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 1,2,4-trichlorobenzene |
|---|---|
| Formula | C6 H3 Cl3 |
| Calculated formula | C6 H3 Cl3 |
| SMILES | Clc1c(Cl)cc(Cl)cc1 |
| Title of publication | Relations between compression and thermal contraction in 1,2,4-trichlorobenzene and melting of trichlorobenzene isomers |
| Authors of publication | Bujak, Maciej; Podsiadło, Marcin; Katrusiak, Andrzej |
| Journal of publication | CrystEngComm |
| Year of publication | 2015 |
| Journal volume | 17 |
| Journal issue | 18 |
| Pages of publication | 3446 |
| a | 3.8459 ± 0.0005 Å |
| b | 26.658 ± 0.003 Å |
| c | 14.03 ± 0.04 Å |
| α | 90° |
| β | 93.63 ± 0.05° |
| γ | 90° |
| Cell volume | 1436 ± 4 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Ambient diffracton pressure | 160000 kPa |
| 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 | 0.0823 |
| Residual factor for significantly intense reflections | 0.0601 |
| Weighted residual factors for significantly intense reflections | 0.1683 |
| Weighted residual factors for all reflections included in the refinement | 0.1895 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.134 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301865 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/22/ Each referenced PubChem compound corresponds to the full crystal structure. |
7220021.cif |
| 180531 | 2016-03-26 | cif/7/22/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/22/00. |
7220021.cif |
| 138507 | 2015-06-07 | cif/ Updating files of 7220019, 7220020, 7220021, 7220022 Original log message: Adding full bibliography for 7220019--7220022.cif. |
7220021.cif |
| 134469 | 2015-03-28 | cif/ Adding structures of 7220019, 7220020, 7220021, 7220022 via cif-deposit CGI script. |
7220021.cif |
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