Information card for entry 7248876
| Formula |
C13 H8 F4 I2 N4 O2 |
| Calculated formula |
C13 H8 F4 I2 N4 O2 |
| 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 |
19.924 ± 0.008 Å |
| b |
4.4267 ± 0.0018 Å |
| c |
20.419 ± 0.008 Å |
| α |
90° |
| β |
113.293 ± 0.009° |
| γ |
90° |
| Cell volume |
1654.1 ± 1.2 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/n 1 |
| Hall space group symbol |
-P 2yn |
| Residual factor for all reflections |
0.0453 |
| Residual factor for significantly intense reflections |
0.0306 |
| Weighted residual factors for significantly intense reflections |
0.0676 |
| Weighted residual factors for all reflections included in the refinement |
0.0748 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.021 |
| Diffraction radiation probe |
x-ray |
| 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/7248876.html
