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Information card for entry 7232701
Preview
| Coordinates | 7232701.cif |
|---|---|
| Original paper (by DOI) | HTML |
| 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 |
| Revision | Date | Message | Files |
|---|---|---|---|
| 214895 (current) | 2019-05-02 | cif/ Adding structures of 7232701, 7232702, 7232703, 7232704, 7232705, 7232706 via cif-deposit CGI script. |
7232701.cif |
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Users of the data should acknowledge the original authors of the
structural data.