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Information card for entry 7213453
Preview
| Coordinates | 7213453.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | Hexamethylbenzene Chloranil Molecular Complex |
|---|---|
| Formula | C18 H18 Cl4 O2 |
| Calculated formula | C18 H18 Cl4 O2 |
| SMILES | c1(c(C)c(c(c(c1C)C)C)C)C.C1(=C(C(=O)C(=C(C1=O)Cl)Cl)Cl)Cl |
| Title of publication | Direct relationship between intermolecular charge-transfer and charge-resonance complexes via structural changes in the arene donor with various π-acceptors |
| Authors of publication | Maguères, Pierre Le; Lindeman, Sergey V.; Kochi, Jay K. |
| Journal of publication | Journal of the Chemical Society, Perkin Transactions 2 |
| Year of publication | 2001 |
| Journal issue | 7 |
| Pages of publication | 1180 |
| a | 7.0658 ± 0.0001 Å |
| b | 8.643 ± 0.0001 Å |
| c | 14.8612 ± 0.0003 Å |
| α | 90° |
| β | 101.874 ± 0.001° |
| γ | 90° |
| Cell volume | 888.15 ± 0.02 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0529 |
| Residual factor for significantly intense reflections | 0.0368 |
| Weighted residual factors for all reflections | 0.1039 |
| Weighted residual factors for significantly intense reflections | 0.0883 |
| Goodness-of-fit parameter for all reflections | 1.039 |
| Goodness-of-fit parameter for significantly intense reflections | 1.055 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301864 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/21/ Each referenced PubChem compound corresponds to the full crystal structure. |
7213453.cif |
| 180465 | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/34. |
7213453.cif |
| 134621 | 2015-04-02 | The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script. |
7213453.cif |
| 96298 | 2014-01-29 | cif/ Adding structures of 7213453, 7213454, 7213455, 7213456, 7213457, 7213458 via cif-deposit CGI script. |
7213453.cif |
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Users of the data should acknowledge the original authors of the
structural data.