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Information card for entry 1516183
Preview
| Coordinates | 1516183.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | Tetrathiafulvalenium Dodecamethylcarba-closo-dodecaboranate diethylether disolvate |
|---|---|
| Formula | C35 H80 B11 O4 S4 |
| Calculated formula | C35 H80 B11 O4 S4 |
| 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 | 10.587 ± 0.005 Å |
| b | 11.677 ± 0.005 Å |
| c | 12.74 ± 0.006 Å |
| α | 63.152 ± 0.007° |
| β | 67.095 ± 0.008° |
| γ | 68.555 ± 0.008° |
| Cell volume | 1259.4 ± 1 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0628 |
| Residual factor for significantly intense reflections | 0.0485 |
| Weighted residual factors for significantly intense reflections | 0.1363 |
| Weighted residual factors for all reflections included in the refinement | 0.1444 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| 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. |
1516183.cif |
| 114164 | 2014-05-22 | cif/ Adding structures of 1516177, 1516178, 1516179, 1516180, 1516181, 1516182, 1516183, 1516184 via cif-deposit CGI script. |
1516183.cif |
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Users of the data should acknowledge the original authors of the
structural data.