Information card for entry 1505476

Structure parameters

• Formula: C49.5 H61.5 Br4 Cl4.5 O4.5
• Calculated formula: C49.5 H61.5 Br4 Cl4.5 O4.5
• SMILES: BrC1c2c(c(cc(c2)C(C)(C)C)C(Br)c2c(c(cc(c2)C(C)(C)C)C(Br)c2c(c(cc(c2)C(C)(C)C)C(Br)c2c(c1cc(c2)C(C)(C)C)OC)OC)OC)OC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O
• 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: 10.917 ± 0.002 Å
• b: 13.554 ± 0.003 Å
• c: 38.189 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5650.8 ± 1.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0958
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.1896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No