Information card for entry 1507069

Structure parameters

• Formula: C49.5 H66.5 Na O5
• Calculated formula: C49.5 H66.5 Na O5
• SMILES: C(=C(\c1cc(C(C)(C)C)ccc1[OH]1)c2c([O]3C)ccc(c2)C(C)(C)C)(\c2c(O[Na]134[O]1CCCC1)ccc(c2)C(C)(C)C)c1c([O]4C)ccc(c1)C(C)(C)C
• Title of publication: Selective syntheses of partially etherified derivatives of tetrakis(2-hydroxyphenyl)ethene. An alternative to the calix[4]arene ligand system.
• Authors of publication: Fujita, Megumi; Qi, Guizhong; Verkerk, Udo H.; Dzwiniel, Trevor L.; McDonald, Robert; Stryker, Jeffrey M.
• Journal of publication: Organic letters
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 16
• Pages of publication: 2653 - 2656
• a: 11.246 ± 0.0007 Å
• b: 14.8004 ± 0.0009 Å
• c: 16.0461 ± 0.001 Å
• α: 109.146 ± 0.0012°
• β: 90.7286 ± 0.0012°
• γ: 109.001 ± 0.0011°
• Cell volume: 2364.1 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1299
• Residual factor for significantly intense reflections: 0.0938
• Weighted residual factors for significantly intense reflections: 0.2611
• Weighted residual factors for all reflections included in the refinement: 0.298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No