Information card for entry 7248878
| Formula |
C19 H20 F2 I N8 O4 |
| Calculated formula |
C19 H20 F2 I N8 O4 |
| Title of publication |
Methylxanthines for halogen bonded cocrystals with 1,4-diiodotetrafluorobenzene: green synthesis, structure, photophysics and DFT studies |
| Authors of publication |
Benito, Mónica; Núñez, Rosario; Sinha, Sohini; Roscini, Claudio; Hidalgo-Rosa, Yoan; Schott, Eduardo; Zarate, Ximena; Molins, Elies |
| Journal of publication |
CrystEngComm |
| Year of publication |
2024 |
| a |
21.904 ± 0.018 Å |
| b |
4.044 ± 0.004 Å |
| c |
25.87 ± 0.02 Å |
| α |
90° |
| β |
110.9 ± 0.02° |
| γ |
90° |
| Cell volume |
2141 ± 3 Å3 |
| Cell temperature |
294 ± 2 K |
| Ambient diffraction temperature |
294 ± 2 K |
| Number of distinct elements |
6 |
| 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 |
0.1566 |
| Residual factor for significantly intense reflections |
0.0715 |
| Weighted residual factors for significantly intense reflections |
0.1398 |
| Weighted residual factors for all reflections included in the refinement |
0.1686 |
| Goodness-of-fit parameter for all reflections included in the refinement |
0.97 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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The link is:
https://www.crystallography.net/7248878.html
