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Information card for entry 1565862
Preview
| Coordinates | 1565862.cif |
|---|---|
| Original IUCr paper | HTML |
| Formula | C70 H92 O7 |
|---|---|
| Calculated formula | C70 H92 O7 |
| 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 | 17.1261 ± 0.0004 Å |
| b | 17.8832 ± 0.0004 Å |
| c | 19.8489 ± 0.0005 Å |
| α | 90° |
| β | 93.914 ± 0.002° |
| γ | 90° |
| Cell volume | 6064.9 ± 0.2 Å3 |
| Cell temperature | 100.02 ± 0.1 K |
| Ambient diffraction temperature | 100.02 ± 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 | 0.106 |
| Residual factor for significantly intense reflections | 0.0792 |
| Weighted residual factors for significantly intense reflections | 0.2215 |
| Weighted residual factors for all reflections included in the refinement | 0.242 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| 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. |
1565862.cif |
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Users of the data should acknowledge the original authors of the
structural data.