Information card for entry 7204903

Structure parameters

• Chemical name: 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetra(benzoyl)methoxy calix(4)arene
• Formula: C76 H80 O8
• Calculated formula: C76 H80 O8
• SMILES: O(c1c2cc(cc1Cc1c(OCC(=O)c3ccccc3)c(cc(c1)C(C)(C)C)Cc1c(OCC(=O)c3ccccc3)c(cc(c1)C(C)(C)C)Cc1c(OCC(=O)c3ccccc3)c(cc(c1)C(C)(C)C)C2)C(C)(C)C)CC(=O)c1ccccc1
• Title of publication: Lower rim calix(4)arene ketone derivatives and their interaction with alkali metal cations. Structural and thermodynamic (solution and complexation) characterisation of the tetraphenyl ketone derivative and its sodium complex
• Authors of publication: Danil de Namor, Angela F.; Kowalska, Dorota; Castellano, Eduardo E.; Piro, Oscar E.; Sueros Velarde, Felix J.; Villanueva Salas, Jose
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 18
• Pages of publication: 4010
• a: 29.487 ± 0.004 Å
• b: 24.884 ± 0.002 Å
• c: 20.322 ± 0.004 Å
• α: 90°
• β: 115.49 ± 0.01°
• γ: 90°
• Cell volume: 13460 ± 4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• 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: 0.2183
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections: 0.2902
• Weighted residual factors for significantly intense reflections: 0.1735
• Goodness-of-fit parameter for all reflections: 1.061
• Goodness-of-fit parameter for significantly intense reflections: 1.082
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No