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Information card for entry 7135157
Preview
| Coordinates | 7135157.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C64 H84 O4 S4 |
|---|---|
| Calculated formula | C64 H84 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 | 28.37523 ± 0.00014 Å |
| b | 28.37523 ± 0.00014 Å |
| c | 14.57079 ± 0.00013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 11731.7 ± 0.13 Å3 |
| Cell temperature | 100 ± 0.1 K |
| Ambient diffraction temperature | 100 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 88 |
| Hermann-Mauguin space group symbol | I 41/a :2 |
| Hall space group symbol | -I 4ad |
| Residual factor for all reflections | 0.046 |
| Residual factor for significantly intense reflections | 0.0432 |
| Weighted residual factors for significantly intense reflections | 0.1229 |
| Weighted residual factors for all reflections included in the refinement | 0.1255 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 303225 (current) | 2025-11-08 | cif/ Adding structures of 7135157, 7135158, 7135159 via cif-deposit CGI script. |
7135157.cif |
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Users of the data should acknowledge the original authors of the
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