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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