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Information card for entry 1566964
Preview
| Coordinates | 1566964.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C27 H24.75 N3 O7.88 |
|---|---|
| Calculated formula | C27 H15 N3 O7.875 |
| Title of publication | Customising excitation properties of polycyclic aromatic hydrocarbons by rational positional heteroatom doping: the peri-xanthenoxanthene (PXX) case |
| Authors of publication | Valentini, Cataldo; Gowland, Duncan; Bezzu, C. Grazia; Romito, Deborah; Demitri, Nicola; Bonini, Nicola; Bonifazi, Davide |
| Journal of publication | Chemical Science |
| Year of publication | 2022 |
| a | 12.826 ± 0.003 Å |
| b | 28.416 ± 0.006 Å |
| c | 27.47 ± 0.005 Å |
| α | 90° |
| β | 101.61 ± 0.03° |
| γ | 90° |
| Cell volume | 9807 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.2453 |
| Residual factor for significantly intense reflections | 0.1006 |
| Weighted residual factors for significantly intense reflections | 0.2516 |
| Weighted residual factors for all reflections included in the refinement | 0.348 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.992 |
| Diffraction radiation wavelength | 0.7 Å |
| Diffraction radiation type | Synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275379 (current) | 2022-05-13 | cif/ Adding structures of 1566959, 1566960, 1566961, 1566962, 1566963, 1566964 via cif-deposit CGI script. |
1566964.cif |
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Users of the data should acknowledge the original authors of the
structural data.