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Information card for entry 1516178
Preview
Coordinates | 1516178.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | tetrachloro-o-benzoquinone |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1516178.html
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Users of the data should acknowledge the original authors of the
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