Information card for entry 2236925

Structure parameters

• Chemical name: 31-Benzyloxy-5,11,17,23,29-penta-<i>tert</i>-butylcalix[5]arene- 32,33,34,35-tetraol
• Formula: C62 H76 O5
• Calculated formula: C62 H76 O5
• SMILES: Oc1c2Cc3cc(cc(c3OCc3ccccc3)Cc3cc(cc(c3O)Cc3c(c(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)O)cc(c3)C(C)(C)C)O)C(C)(C)C)C(C)(C)C
• Title of publication: 31-Benzyloxy-5,11,17,23,29-penta-<i>tert</i>-butylcalix[5]arene-32,33,34,35-tetraol
• Authors of publication: Gargiulli, Claudia; Gattuso, Giuseppe; Notti, Anna; Nicoló, Francesco; Pappalardo, Andrea
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3423
• a: 14.1467 ± 0.0008 Å
• b: 14.3235 ± 0.0009 Å
• c: 15.2179 ± 0.0009 Å
• α: 70.653 ± 0.003°
• β: 78.776 ± 0.003°
• γ: 71.573 ± 0.003°
• Cell volume: 2746.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1117
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 0.96
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes