Information card for entry 7232703
| Formula |
C46 H10 Cl3 F20 N5 O4 |
| Calculated formula |
C46 H10 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 |
14.5721 ± 0.0008 Å |
| b |
9.2987 ± 0.0006 Å |
| c |
15.8007 ± 0.001 Å |
| α |
90° |
| β |
90.331 ± 0.006° |
| γ |
90° |
| Cell volume |
2141 ± 0.2 Å3 |
| Cell temperature |
179.99 ± 0.1 K |
| Ambient diffraction temperature |
179.99 ± 0.1 K |
| Number of distinct elements |
6 |
| Space group number |
4 |
| Hermann-Mauguin space group symbol |
P 1 21 1 |
| Hall space group symbol |
P 2yb |
| Residual factor for all reflections |
0.1115 |
| Residual factor for significantly intense reflections |
0.0689 |
| Weighted residual factors for significantly intense reflections |
0.1585 |
| Weighted residual factors for all reflections included in the refinement |
0.1753 |
| Goodness-of-fit parameter for all reflections included in the refinement |
1.03 |
| Diffraction radiation wavelength |
0.71073 Å |
| Diffraction radiation type |
MoKα |
| Has coordinates |
Yes |
| Has disorder |
No |
| Has Fobs |
No |
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