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Information card for entry 1566959
Preview
| Coordinates | 1566959.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 1,7_N2PXX |
|---|---|
| Formula | C18 H8 N2 O2 |
| Calculated formula | C18 H8 N2 O2 |
| 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 | 4.3819 ± 0.0009 Å |
| b | 13.469 ± 0.003 Å |
| c | 10.1801 ± 0.0018 Å |
| α | 90° |
| β | 97.073 ± 0.019° |
| γ | 90° |
| Cell volume | 596.3 ± 0.2 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.1359 |
| Residual factor for significantly intense reflections | 0.0684 |
| Weighted residual factors for significantly intense reflections | 0.1879 |
| Weighted residual factors for all reflections included in the refinement | 0.2422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.01 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1566959.cif |
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Users of the data should acknowledge the original authors of the
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