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Information card for entry 1574858
Preview
| Coordinates | 1574858.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C11 H8 Br N |
|---|---|
| Calculated formula | C11 H8 Br 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 | 17.1318 ± 0.0006 Å |
| b | 8.8789 ± 0.0003 Å |
| c | 12.0049 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1826.08 ± 0.11 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 43 |
| Hermann-Mauguin space group symbol | F d d 2 |
| Hall space group symbol | F 2 -2d |
| Residual factor for all reflections | 0.0145 |
| Residual factor for significantly intense reflections | 0.0134 |
| Weighted residual factors for significantly intense reflections | 0.0338 |
| Weighted residual factors for all reflections included in the refinement | 0.0341 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.101 |
| 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. |
1574858.cif |
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Users of the data should acknowledge the original authors of the
structural data.