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Information card for entry 1574859
Preview
| Coordinates | 1574859.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H13.47 Br Cl N3 O5.24 |
|---|---|
| Calculated formula | C17 H13.4727 Br Cl N3 O5.23633 |
| 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 | 14.3576 ± 0.0005 Å |
| b | 42.1432 ± 0.0015 Å |
| c | 9.9596 ± 0.0004 Å |
| α | 90° |
| β | 114.105 ± 0.001° |
| γ | 90° |
| Cell volume | 5500.8 ± 0.4 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 9 |
| Hermann-Mauguin space group symbol | C 1 c 1 |
| Hall space group symbol | C -2yc |
| Residual factor for all reflections | 0.0311 |
| Residual factor for significantly intense reflections | 0.0302 |
| Weighted residual factors for significantly intense reflections | 0.0831 |
| Weighted residual factors for all reflections included in the refinement | 0.0837 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 300038 (current) | 2025-06-11 | cif/ Adding structures of 1574857, 1574858, 1574859 via cif-deposit CGI script. |
1574859.cif |
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Users of the data should acknowledge the original authors of the
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