Information card for entry 2003615

Structure parameters

• Formula: C48 H64 O2
• Calculated formula: C48 H64 O2
• SMILES: CCOc1c2Cc3cc(Cc4cc(cc(Cc5cc(Cc1cc(c2)C(C)(C)C)cc(c5)C(C)(C)C)c4OCC)C(C)(C)C)cc(c3)C(C)(C)C
• Title of publication: 1,3-Diethoxy-2,4-didehydroxy-<i>p</i>-<i>tert</i>-butylcalix[4]arene
• Authors of publication: Ting, Y.; Verboom, W.; Reinhoudt, D. N.; Harkema, S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1465 - 1467
• a: 10.412 ± 0.003 Å
• b: 12.9 ± 0.002 Å
• c: 16.892 ± 0.005 Å
• α: 81.48 ± 0.03°
• β: 73.48 ± 0.03°
• γ: 79.6 ± 0.02°
• Cell volume: 2128.1 ± 1 ų
• Cell temperature: 293 ± 1 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 significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.08
• Goodness-of-fit parameter for significantly intense reflections: 2.38
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No