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Information card for entry 1574857
Preview
| Coordinates | 1574857.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C23.16 H27.33 Br Cl N O1.08 |
|---|---|
| Calculated formula | C21 H23 Br Cl N |
| Title of publication | Surface Inclusion and Dynamics of Cucurbit[7]uril-Based Supramolecular Complexes |
| Authors of publication | Santos, Carina; Bastien, Guillaume; Lončarić, Doroteja; Dracinsky, Martin; Cisarova, Ivana; Masson, Eric; Kaleta, Jiří |
| Journal of publication | Chemical Science |
| Year of publication | 2025 |
| a | 7.2281 ± 0.0003 Å |
| b | 17.0092 ± 0.0008 Å |
| c | 16.9709 ± 0.0007 Å |
| α | 90° |
| β | 96.963 ± 0.002° |
| γ | 90° |
| Cell volume | 2071.09 ± 0.16 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 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 | 0.022 |
| Residual factor for significantly intense reflections | 0.0212 |
| Weighted residual factors for significantly intense reflections | 0.0531 |
| Weighted residual factors for all reflections included in the refinement | 0.0535 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300038 (current) | 2025-06-11 | cif/ Adding structures of 1574857, 1574858, 1574859 via cif-deposit CGI script. |
1574857.cif |
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Users of the data should acknowledge the original authors of the
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