Information card for entry 1566963
| Chemical name |
3,9-N,N-PXX:DITFB |
| Formula |
C24 H8 F4 I2 N2 O2 |
| Calculated formula |
C24 H8 F4 I2 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 |
4.2046 ± 0.0002 Å |
| b |
6.7216 ± 0.0002 Å |
| c |
18.2394 ± 0.0005 Å |
| α |
94.632 ± 0.003° |
| β |
93.684 ± 0.003° |
| γ |
99.922 ± 0.003° |
| Cell volume |
504.5 ± 0.03 Å3 |
| Cell temperature |
100 ± 2 K |
| Ambient diffraction temperature |
100 ± 2 K |
| Number of distinct elements |
6 |
| Space group number |
2 |
| Hermann-Mauguin space group symbol |
P -1 |
| Hall space group symbol |
-P 1 |
| Residual factor for all reflections |
0.0775 |
| Residual factor for significantly intense reflections |
0.0514 |
| Weighted residual factors for significantly intense reflections |
0.1171 |
| Weighted residual factors for all reflections included in the refinement |
0.127 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.956 |
| Diffraction radiation wavelength |
0.6889 Å |
| Diffraction radiation type |
synchrotron |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/1566963.html
