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Information card for entry 1565859
Preview
| Coordinates | 1565859.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C72 H96 O6 |
|---|---|
| Calculated formula | C72 H96 O6 |
| Title of publication | Insights into molecular recognition from the crystal structures of <i>p-tert</i>-butylcalix[6]arene complexed with different solvents |
| Authors of publication | Malinska, Maura |
| Journal of publication | IUCrJ |
| Year of publication | 2022 |
| Journal volume | 9 |
| Journal issue | 1 |
| Pages of publication | 55 - 64 |
| a | 17.2109 ± 0.0004 Å |
| b | 18.2986 ± 0.0004 Å |
| c | 19.6172 ± 0.0004 Å |
| α | 90° |
| β | 94.521 ± 0.002° |
| γ | 90° |
| Cell volume | 6158.9 ± 0.2 Å3 |
| Cell temperature | 100.01 ± 0.1 K |
| Ambient diffraction temperature | 100.01 ± 0.1 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0966 |
| Residual factor for significantly intense reflections | 0.0652 |
| Weighted residual factors for significantly intense reflections | 0.1866 |
| Weighted residual factors for all reflections included in the refinement | 0.1971 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271675 (current) | 2022-01-01 | cif/ Adding structures of 1565853, 1565854, 1565855, 1565856, 1565857, 1565858, 1565859, 1565860, 1565861, 1565862, 1565863 via cif-deposit CGI script. |
1565859.cif |
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Users of the data should acknowledge the original authors of the
structural data.