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Information card for entry 7135159
Preview
| Coordinates | 7135159.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C52 H72 O4 S4 |
|---|---|
| Calculated formula | C52 H72 O4 S4 |
| Title of publication | Adaptive crystals of homothiacalix[4]arene capable of molecular recognition, with preferential uptake of benzene over cyclohexane. |
| Authors of publication | Losus, Renny Maria; Bleus, Sem; Bon, Volodymyr; Kaskel, Stefan; Dehaen, Wim; Dobrzańska, Liliana |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2025 |
| a | 13.5017 ± 0.0004 Å |
| b | 24.9584 ± 0.0005 Å |
| c | 14.6029 ± 0.0003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 4920.9 ± 0.2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 56 |
| Hermann-Mauguin space group symbol | P c c n |
| Hall space group symbol | -P 2ab 2ac |
| Residual factor for all reflections | 0.0658 |
| Residual factor for significantly intense reflections | 0.0527 |
| Weighted residual factors for significantly intense reflections | 0.1341 |
| Weighted residual factors for all reflections included in the refinement | 0.1419 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.055 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 303225 (current) | 2025-11-08 | cif/ Adding structures of 7135157, 7135158, 7135159 via cif-deposit CGI script. |
7135159.cif |
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Users of the data should acknowledge the original authors of the
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