Information card for entry 7151538

Structure parameters

• Formula: C67 H83 F3 N Na O9 S
• Calculated formula: C67 H83 F3 N Na O9 S
• SMILES: [Na]123(OS(=O)(=O)C(F)(F)F)[O](c4c5Cc6c(c(Cc7c(c(Cc8c(c(Cc4cc(c5)C(C)(C)C)cc(C(C)(C)C)c8)[O]3CCOC)cc(C(C)(C)C)c7)[O]2Cc2ccccc2)cc(C(C)(C)C)c6)[O]1CCOC)Cc1ccccc1.N#CC
• Title of publication: Alkali metal ion complexes of functionalised calixarenes ? competition between pendent arm and anion bonding to sodium
• Authors of publication: Abidi, Rym; Baklouti, Lassaad; Harrowfield, Jack M.; Sobolev, Alexandre N.; Vicens, Jacques; White, Allan H.
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2003
• Journal volume: 1
• Journal issue: 18
• Pages of publication: 3144
• a: 39.501 ± 0.009 Å
• b: 13.177 ± 0.003 Å
• c: 24.959 ± 0.006 Å
• α: 90°
• β: 98.709 ± 0.005°
• γ: 90°
• Cell volume: 12841 ± 5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1896
• Residual factor for significantly intense reflections: 0.0965
• Weighted residual factors for significantly intense reflections: 0.241
• Weighted residual factors for all reflections included in the refinement: 0.3137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No