Information card for entry 7232701
| Formula |
C49 H21 Cl3 F20 N5 O4 |
| Calculated formula |
C49 H21 Cl3 F20 N5 O4 |
| Title of publication |
Aromaticity versus Regioisomeric Effect of β-Substituents in Porphyrinoids |
| Authors of publication |
Yao, Yuhang; Rao, Yu; Liu, Yi-Wei; Jiang, Liang; Xiong, Jin; Fan, Ying-Jie; Shen, Zhen; Sessler, Jonathan L.; Zhang, Jun-Long |
| Journal of publication |
Physical Chemistry Chemical Physics |
| Year of publication |
2019 |
| a |
18.9313 ± 0.0009 Å |
| b |
16.3839 ± 0.0012 Å |
| c |
17.3825 ± 0.001 Å |
| α |
90° |
| β |
91.048 ± 0.004° |
| γ |
90° |
| Cell volume |
5390.6 ± 0.6 Å3 |
| Cell temperature |
180 ± 0.1 K |
| Ambient diffraction temperature |
180 ± 0.1 K |
| Number of distinct elements |
6 |
| Space group number |
12 |
| Hermann-Mauguin space group symbol |
I 1 2/m 1 |
| Hall space group symbol |
-I 2y |
| Residual factor for all reflections |
0.1321 |
| Residual factor for significantly intense reflections |
0.0954 |
| Weighted residual factors for significantly intense reflections |
0.2623 |
| Weighted residual factors for all reflections included in the refinement |
0.2963 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.064 |
| Diffraction radiation probe |
x-ray |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
Yes |
| Has Fobs |
No |
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