Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7135158
Preview
| Coordinates | 7135158.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 | 10.7957 ± 0.0006 Å |
| b | 11.4363 ± 0.0007 Å |
| c | 12.1971 ± 0.0007 Å |
| α | 68.795 ± 0.005° |
| β | 86.611 ± 0.005° |
| γ | 62.936 ± 0.006° |
| Cell volume | 1240.07 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0892 |
| Residual factor for significantly intense reflections | 0.0731 |
| Weighted residual factors for significantly intense reflections | 0.1972 |
| Weighted residual factors for all reflections included in the refinement | 0.2081 |
| 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. |
7135158.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.