Information card for entry 2007020

Structure parameters

• Formula: C34 H32 O4
• Calculated formula: C34 H32 O4
• SMILES: C=CCc1cc2Cc3cccc(c3O)Cc3cc(cc(Cc4c(c(Cc(c1)c2O)ccc4)O)c3O)CC=C
• Title of publication: 15,17-Di-2-propenylcalix[4]arene-25,26,27,28-tetrol: Self-Complexation and C—H···O Interactions
• Authors of publication: Sybolt Harkema; Jan-Dirk van Loon; Willem Verboom; David N. Reinhoudt
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 2
• Pages of publication: 269 - 271
• a: 16.206 ± 0.002 Å
• b: 8.991 ± 0.004 Å
• c: 18.665 ± 0.002 Å
• α: 90°
• β: 102.91 ± 0.02°
• γ: 90°
• Cell volume: 2650.9 ± 1.3 ų
• Cell temperature: 293 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.184
• Residual factor for significantly intense reflections: 0.096
• Weighted residual factors for all reflections: 0.113
• Weighted residual factors for significantly intense reflections: 0.101
• Goodness-of-fit parameter for all reflections: 0.817
• Goodness-of-fit parameter for significantly intense reflections: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No