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Information card for entry 1558821
Preview
| Coordinates | 1558821.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C92 H104 K2 O14 |
|---|---|
| Calculated formula | C92 H104 K2 O14 |
| Title of publication | Structural deformation and host‒guest properties of doubly-reduced cycloparaphenylenes, [n]CPPs2− (n = 6, 8, 10, and 12) |
| Authors of publication | Zhou, Zheng; Wei, Zheng; Schaub, Tobias A.; Jasti, Ramesh; Petrukhina, Marina A. |
| Journal of publication | Chemical Science |
| Year of publication | 2020 |
| a | 16.905 ± 0.0016 Å |
| b | 18.2916 ± 0.0017 Å |
| c | 24.694 ± 0.002 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 7635.9 ± 1.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.1086 |
| Residual factor for significantly intense reflections | 0.0698 |
| Weighted residual factors for significantly intense reflections | 0.1308 |
| Weighted residual factors for all reflections included in the refinement | 0.1455 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.089 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 255226 (current) | 2020-08-11 | cif/ Adding structures of 1558819, 1558820, 1558821 via cif-deposit CGI script. |
1558821.cif |
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Users of the data should acknowledge the original authors of the
structural data.