Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1516178
Preview
| Coordinates | 1516178.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | tetrachloro-o-benzoquinone |
|---|---|
| Formula | C6 Cl4 O2 |
| Calculated formula | C6 Cl4 O2 |
| SMILES | C1(=O)C(=O)C(=C(C(=C1Cl)Cl)Cl)Cl |
| Title of publication | Electronic structures of intermolecular charge-transfer states in fast electron transfers with tetrathiafulvalene donor. Thermal and photoactivation of [2 + 4] cycloaddition to o-chloranil acceptor. |
| Authors of publication | Rosokha, S. V.; Dibrov, S. M.; Rosokha, T. Y.; Kochi, J. K. |
| Journal of publication | Photochemical & photobiological sciences : Official journal of the European Photochemistry Association and the European Society for Photobiology |
| Year of publication | 2006 |
| Journal volume | 5 |
| Journal issue | 10 |
| Pages of publication | 914 - 924 |
| a | 6.0592 ± 0.0004 Å |
| b | 16.3472 ± 0.0011 Å |
| c | 8.1183 ± 0.0006 Å |
| α | 90° |
| β | 94.249 ± 0.001° |
| γ | 90° |
| Cell volume | 801.92 ± 0.1 Å3 |
| Cell temperature | 123 ± 2 K |
| Ambient diffraction temperature | 123 ± 2 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 | 0.0434 |
| Residual factor for significantly intense reflections | 0.0393 |
| Weighted residual factors for significantly intense reflections | 0.1017 |
| Weighted residual factors for all reflections included in the refinement | 0.1057 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1516178.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516178.cif |
| 114164 | 2014-05-22 | cif/ Adding structures of 1516177, 1516178, 1516179, 1516180, 1516181, 1516182, 1516183, 1516184 via cif-deposit CGI script. |
1516178.cif |
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.