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Information card for entry 1566960
Preview
| Coordinates | 1566960.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | 3,9_N2PXX |
|---|---|
| Formula | C18 H12 N2 O4 |
| Calculated formula | C18 H12 N2 O4 |
| 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 | 7.5646 ± 0.0006 Å |
| b | 3.6755 ± 0.0003 Å |
| c | 23.933 ± 0.002 Å |
| α | 90° |
| β | 95.995 ± 0.008° |
| γ | 90° |
| Cell volume | 661.79 ± 0.09 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 | 0.0877 |
| Residual factor for significantly intense reflections | 0.0758 |
| Weighted residual factors for significantly intense reflections | 0.2203 |
| Weighted residual factors for all reflections included in the refinement | 0.2465 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| 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. |
1566960.cif |
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Users of the data should acknowledge the original authors of the
structural data.