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Information card for entry 7224439
Preview
| Coordinates | 7224439.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C128 H152 F24 N6 O24 P4 |
|---|---|
| Calculated formula | C128 H152 F24 N6 O24 P4 |
| SMILES | c1c2cccc3ccc4cccc(c1)c4c23.COCC[n+]1ccc(cc1)c1cc[n+](cc1)CCOC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].O1CCOc2c3OCCOCCOCCOCCOc4cc5C6(c7c(cc8OCCOCCOCCOCCOc9cc%10c(cc9OCCOCCOCCOCCOc8c7)C7(c(c3)c(c2)C%10(C)c2ccccc72)C)C(C)(c5cc4OCCOCCOCC1)c1c6cccc1)C.CC#N.COCC[n+]1ccc(cc1)c1cc[n+](cc1)CCOC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].CC#N |
| Title of publication | Solid-state “Russian doll”-like capsules based on a triptycene-derived macrotricyclic host with paraquat derivative and polycyclic aromatic hydrocarbons |
| Authors of publication | Han, Ying; Liang, Tong-Ling; Hao, Xiang; Chen, Chuan-Feng |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 26 |
| Pages of publication | 4900 |
| a | 15.198 ± 0.003 Å |
| b | 15.38 ± 0.004 Å |
| c | 16.755 ± 0.004 Å |
| α | 79.01 ± 0.03° |
| β | 69.01 ± 0.03° |
| γ | 60.419 ± 0.018° |
| Cell volume | 3179.5 ± 1.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.2324 |
| Residual factor for significantly intense reflections | 0.1877 |
| Weighted residual factors for significantly intense reflections | 0.4038 |
| Weighted residual factors for all reflections included in the refinement | 0.4518 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.114 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185187 (current) | 2016-08-07 | cif/ Updating files of 7224439, 7224440, 7224441, 7224442 Original log message: Adding full bibliography for 7224439--7224442.cif. |
7224439.cif |
| 177107 | 2016-03-02 | cif/ Adding structures of 7224439, 7224440, 7224441, 7224442 via cif-deposit CGI script. |
7224439.cif |
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Users of the data should acknowledge the original authors of the
structural data.