Information card for entry 4022175

Structure parameters

• Chemical name: 5,11,17,23,29,35-hexa-tert-butyl-37,39,41- tris{4-(2-pyridyl)phenoxy}-38,40,42-trimethoxycalix[6]arene
• Formula: C111.75 H134.5 Cl5.5 N3 O8
• Calculated formula: C110.125 H131 Cl5.25 N3 O7.5
• Title of publication: Calix[6]arene Derivatives Selectively Functionalized at Alternate Sites on the Smaller Rim with 2-Phenylpyridine and 2-Fluorenylpyridine Substituents to Provide Deep Cavities
• Authors of publication: Xianshun Zeng; Andrei S. Batsanov; Martin R. Bryce
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 9589 - 9594
• a: 21.979 ± 0.002 Å
• b: 22.02 ± 0.002 Å
• c: 26.603 ± 0.003 Å
• α: 107.85 ± 0.01°
• β: 94.8 ± 0.01°
• γ: 119.6 ± 0.01°
• Cell volume: 10217.2 ± 1.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.187
• Residual factor for significantly intense reflections: 0.1029
• Weighted residual factors for significantly intense reflections: 0.2869
• Weighted residual factors for all reflections included in the refinement: 0.3302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No