Information card for entry 2009401

Structure parameters

• Common name: pentahydroxy-p-tert-butylcalix[5]arene
• Chemical name: The pentahydroxy-p-tert-butyl-calix[5]arene, 5,11,17,23,29-penta-tert- butyl-31,32,33,34,35-pentahydroxyhexacyclo[25.3.1.1^3,7^.1^9,13^.1^15,19^.- 1^21,25]pentatriaconta-1(31),3,5,7(35),9,11,13(34),15,17,19(33),21,23,25(32),- 27,29-pentadecaene:0.28heptane
• Formula: C57 H70 O5
• Calculated formula: C56.875 H70 O5
• Title of publication: Self inclusion in a calix[5]arene structure; structure of the cone conformer of a pentahydroxy-<i>p</i>-<i>tert</i>-butylcalix[5]arene
• Authors of publication: Gallagher, John F.; Ferguson, George; Böhmer, Volker; Kraft, Dagmar
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 1
• Pages of publication: 73 - 77
• a: 34.687 ± 0.003 Å
• b: 13.396 ± 0.002 Å
• c: 25.721 ± 0.002 Å
• α: 90°
• β: 113.518 ± 0.007°
• γ: 90°
• Cell volume: 10959 ± 2 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.17
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for all reflections: 0.117
• Weighted residual factors for significantly intense reflections: 0.092
• Goodness-of-fit parameter for significantly intense reflections: 1.48
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No