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Information card for entry 7232702
Preview
| Coordinates | 7232702.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| 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 | 19.2843 ± 0.001 Å |
| b | 8.2608 ± 0.0004 Å |
| c | 28.316 ± 0.002 Å |
| α | 90° |
| β | 103.985 ± 0.006° |
| γ | 90° |
| Cell volume | 4377.1 ± 0.5 Å3 |
| Cell temperature | 179.99 ± 0.1 K |
| Ambient diffraction temperature | 179.99 ± 0.1 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1256 |
| Residual factor for significantly intense reflections | 0.0815 |
| Weighted residual factors for significantly intense reflections | 0.1906 |
| Weighted residual factors for all reflections included in the refinement | 0.2162 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7232702.cif |
| 214895 | 2019-05-02 | cif/ Adding structures of 7232701, 7232702, 7232703, 7232704, 7232705, 7232706 via cif-deposit CGI script. |
7232702.cif |
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Users of the data should acknowledge the original authors of the
structural data.