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Information card for entry 7123176
Preview
| Coordinates | 7123176.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C62 H70 Br10 I N O10 |
|---|---|
| Calculated formula | C62 H70 Br10 I N O10 |
| Title of publication | Construction of [2]pseudorotaxane and [3]pseudorotaxane based on perbromoethylated pillar[5]arene/pyridinium iodide ion-pair recognition |
| Authors of publication | Shao, Li; Hua, Bin; Liu, Jiyong; Huang, Feihe |
| Journal of publication | Chemical Communications |
| Year of publication | 2019 |
| a | 12.9329 ± 0.0004 Å |
| b | 25.2167 ± 0.0008 Å |
| c | 21.2593 ± 0.0007 Å |
| α | 90° |
| β | 96.527 ± 0.002° |
| γ | 90° |
| Cell volume | 6888.3 ± 0.4 Å3 |
| Cell temperature | 170 ± 2 K |
| Ambient diffraction temperature | 170 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.1641 |
| Residual factor for significantly intense reflections | 0.0892 |
| Weighted residual factors for significantly intense reflections | 0.2083 |
| Weighted residual factors for all reflections included in the refinement | 0.2511 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301860 (current) | 2025-08-22 | Add cross-references to PubChem compounds in COD range 7/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
7123176.cif |
| 214276 | 2019-03-22 | cif/ Adding structures of 7123175, 7123176 via cif-deposit CGI script. |
7123176.cif |
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Users of the data should acknowledge the original authors of the
structural data.