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Information card for entry 1516181
Preview
| Coordinates | 1516181.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 5',6',7',8'-Tetrachlorodispiro(1,3-dithiole-2,2'-(1,4)benzodioxine-3',2''-(1,3 )dithiole) dichloromethane solvate |
|---|---|
| Formula | C13 H6 Cl6 O2 S4 |
| Calculated formula | C13 H6 Cl6 O2 S4 |
| SMILES | Clc1c(Cl)c(Cl)c(Cl)c2OC3(SC=CS3)C3(SC=CS3)Oc12.ClCCl |
| 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 | 17 ± 0.005 Å |
| b | 13.405 ± 0.004 Å |
| c | 17.205 ± 0.005 Å |
| α | 90° |
| β | 97.907 ± 0.01° |
| γ | 90° |
| Cell volume | 3883 ± 2 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1004 |
| Residual factor for significantly intense reflections | 0.0564 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1221 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.836 |
| 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. |
1516181.cif |
| 129076 | 2014-12-26 | Fixing formulae and Z values for several entries |
1516181.cif |
| 114164 | 2014-05-22 | cif/ Adding structures of 1516177, 1516178, 1516179, 1516180, 1516181, 1516182, 1516183, 1516184 via cif-deposit CGI script. |
1516181.cif |
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Users of the data should acknowledge the original authors of the
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