Information card for entry 2005204

Structure parameters

• Common name: 5,17-Dicarbethoxy-25,26,27,28-tetrahydroxycalix[4]arene
• Chemical name: 5,17-diethyloxycarbonylpentacyclo[19.3.1.1^3,7^.1^9,13^.1^15,19^]octacosa- 1(25),3,5,7(18),9,11,13(27),15,17,19(26),21,23-dodecaene-25,26,27,28-tetraol
• Formula: C34 H32 O8
• Calculated formula: C34 H32 O8
• SMILES: CCOC(=O)c1cc2Cc3cccc(c3O)Cc3cc(cc(Cc4c(c(Cc(c1)c2O)ccc4)O)c3O)C(=O)OCC
• Title of publication: 5,17-Diethoxycarbonyl-25,26,27,28-tetrahydroxycalix[4]arene
• Authors of publication: Böhmer, V.; Ferguson, G.; Mogck, O.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 8
• Pages of publication: 2000 - 2002
• a: 8.536 ± 0.001 Å
• b: 11.805 ± 0.002 Å
• c: 14.672 ± 0.002 Å
• α: 91.43 ± 0.01°
• β: 105.97 ± 0.01°
• γ: 93.79 ± 0.01°
• Cell volume: 1416.9 ± 0.4 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 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 all reflections: 0.0861
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for all reflections: 0.1385
• Weighted residual factors for significantly intense reflections: 0.1267
• Goodness-of-fit parameter for all reflections: 1.068
• Goodness-of-fit parameter for significantly intense reflections: 1.28
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No