Information card for entry 7232705
Formula |
C45 H7 F20 N5 O6 |
Calculated formula |
C45 H7 F20 N5 O6 |
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 |
33.9547 ± 0.0016 Å |
b |
8.7071 ± 0.0003 Å |
c |
58.8064 ± 0.0013 Å |
α |
90° |
β |
93.851 ± 0.003° |
γ |
90° |
Cell volume |
17346.7 ± 1.1 Å3 |
Cell temperature |
100 ± 0.13 K |
Ambient diffraction temperature |
100 ± 0.13 K |
Number of distinct elements |
5 |
Space group number |
4 |
Hermann-Mauguin space group symbol |
P 1 21 1 |
Hall space group symbol |
P 2yb |
Residual factor for all reflections |
0.2369 |
Residual factor for significantly intense reflections |
0.1453 |
Weighted residual factors for significantly intense reflections |
0.3039 |
Weighted residual factors for all reflections included in the refinement |
0.3615 |
Goodness-of-fit parameter for all reflections included in the refinement |
1.09 |
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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