Information card for entry 1505477

Structure parameters

• Formula: C52 H48 O8
• Calculated formula: C52 H48 O8
• SMILES: c1(c2cccc1C(c1c(c(ccc1)C(c1c(c(ccc1)C(c1c(c(ccc1)C2c1ccc(C)o1)OC)c1ccc(C)o1)OC)c1ccc(C)o1)OC)c1ccc(C)o1)OC
• Title of publication: The nucleophilic substitution route. A facile method for the fourfold functionalization of the methylene bridges of calix[4]arene.
• Authors of publication: Columbus, Ishay; Biali, Silvio E.
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 15
• Pages of publication: 2927 - 2929
• a: 10.613 ± 0.002 Å
• b: 25.517 ± 0.006 Å
• c: 16.593 ± 0.004 Å
• α: 90°
• β: 101.414 ± 0.004°
• γ: 90°
• Cell volume: 4404.7 ± 1.7 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.0701
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1657
• Weighted residual factors for all reflections included in the refinement: 0.175
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No