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Information card for entry 7232703
Preview
| Coordinates | 7232703.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 | 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 |
| 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. |
7232703.cif |
| 214895 | 2019-05-02 | cif/ Adding structures of 7232701, 7232702, 7232703, 7232704, 7232705, 7232706 via cif-deposit CGI script. |
7232703.cif |
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Users of the data should acknowledge the original authors of the
structural data.