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Information card for entry 1516177
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| Coordinates | 1516177.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | beta-oCA |
|---|---|
| Chemical name | tetrachloro-o-benzoquinone, beta form |
| Formula | C6 Cl4 O2 |
| Calculated formula | C6 Cl4 O2 |
| SMILES | ClC1=C(Cl)C(=O)C(=O)C(=C1Cl)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 | 26.01 ± 0.002 Å |
| b | 8.1572 ± 0.0006 Å |
| c | 28.795 ± 0.002 Å |
| α | 90° |
| β | 113.518 ± 0.004° |
| γ | 90° |
| Cell volume | 5601.9 ± 0.7 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| 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 | 0.1128 |
| Residual factor for significantly intense reflections | 0.0596 |
| Weighted residual factors for significantly intense reflections | 0.1561 |
| Weighted residual factors for all reflections included in the refinement | 0.1888 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.989 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 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. |
1516177.cif |
| 114164 | 2014-05-22 | cif/ Adding structures of 1516177, 1516178, 1516179, 1516180, 1516181, 1516182, 1516183, 1516184 via cif-deposit CGI script. |
1516177.cif |
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Users of the data should acknowledge the original authors of the
structural data.