Information card for entry 2200522

Structure parameters

• 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 ų
• 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