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Information card for entry 2200522
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| Coordinates | 2200522.cif |
|---|---|
| Structure factors | 2200522.hkl |
| Original IUCr paper | HTML |
| Common name | 5,17-di-tert-butyl-25,27-dihydroxy-calix[4]arene |
|---|---|
| Formula | C38 H44 O2 |
| Calculated formula | C38 H44 O2 |
| SMILES | COc1c2Cc3cccc(c3)Cc3cc(cc(Cc4cc(Cc1cc(c2)C(C)(C)C)ccc4)c3OC)C(C)(C)C |
| Title of publication | 5,17-Di-<i>tert</i>-butyl-25,27-dihydroxycalix[4]arene |
| Authors of publication | Jeffrey C. Bryan; Richard A. Sachleben; Agathe Urvoas |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 8 |
| Pages of publication | o781 - o782 |
| a | 8.6623 ± 0.0008 Å |
| b | 18.1338 ± 0.0013 Å |
| c | 9.8554 ± 0.0009 Å |
| α | 90° |
| β | 105.68 ± 0.08° |
| γ | 90° |
| Cell volume | 1490.5 ± 0.6 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.056 |
| Residual factor for significantly intense reflections | 0.039 |
| Weighted residual factors for all reflections included in the refinement | 0.108 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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