Information card for entry 4029806

Structure parameters

• Formula: C74 H44 F68 I4 O4.5
• Calculated formula: C74 H44 F68 I4 O4.5
• SMILES: Ic1cc2c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(c1)Cc1c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(cc(I)c1)Cc1c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(cc(I)c1)Cc1c(OCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)c(cc(I)c1)C2.C1CCCO1
• Title of publication: Synthesis of deep-cavity fluorous calix[4]arenes as molecular recognition scaffolds.
• Authors of publication: Osipov, Maksim; Chu, Qianli; Geib, Steven J.; Curran, Dennis P.; Weber, Stephen G.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2008
• Journal volume: 4
• Pages of publication: 36
• a: 11.9956 ± 0.001 Å
• b: 19.4176 ± 0.0016 Å
• c: 39.769 ± 0.003 Å
• α: 90.915 ± 0.002°
• β: 92.614 ± 0.002°
• γ: 91.654 ± 0.002°
• Cell volume: 9248.3 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1988
• Residual factor for significantly intense reflections: 0.1364
• Weighted residual factors for significantly intense reflections: 0.3055
• Weighted residual factors for all reflections included in the refinement: 0.3243
• Goodness-of-fit parameter for all reflections included in the refinement: 1.789
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No