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Information card for entry 1550722
Preview
| Coordinates | 1550722.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C93 H94 O Si2 |
|---|---|
| Calculated formula | C93 H94 O Si2 |
| Title of publication | Davydov splitting and singlet fission in excitonically coupled pentacene dimers |
| Authors of publication | Basel, Bettina Sabine; Hetzer, Constantin; Zirzlmeier, Johannes; Thiel, Dominik; Guldi, Rebecca; Hampel, Frank; Kahnt, Axel; Clark, Timothy; Guldi, Dirk Michael; Tykwinski, Rik R. |
| Journal of publication | Chemical Science |
| Year of publication | 2019 |
| a | 20.4873 ± 0.0005 Å |
| b | 20.6875 ± 0.0004 Å |
| c | 18.5691 ± 0.0005 Å |
| α | 90° |
| β | 91.809 ± 0.002° |
| γ | 90° |
| Cell volume | 7866.2 ± 0.3 Å3 |
| Cell temperature | 173 ± 0.1 K |
| Ambient diffraction temperature | 173 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0997 |
| Residual factor for significantly intense reflections | 0.0798 |
| Weighted residual factors for significantly intense reflections | 0.2278 |
| Weighted residual factors for all reflections included in the refinement | 0.2555 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.094 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214028 (current) | 2019-03-07 | cif/ Adding structures of 1550721, 1550722, 1550723, 1550724 via cif-deposit CGI script. |
1550722.cif |
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Users of the data should acknowledge the original authors of the
structural data.