Information card for entry 7204902

Structure parameters

• Chemical name: sodium 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetra(benzoyl)methoxy calix(4)arene monoacetonitrile perchlorate
• Formula: C80 H91 Cl N Na O14
• Calculated formula: C80 H88 Cl N Na O14
• SMILES: [Na]1234567[O](c8c9cc(cc8Cc8c(c(cc(c8)C(C)(C)C)Cc8c(c(cc(c8)C(C)(C)C)Cc8c(c(cc(c8)C(C)(C)C)C9)[O]6CC(=[O]7)c6ccccc6)[O]4CC(=[O]5)c4ccccc4)[O]2CC(=[O]3)c2ccccc2)C(C)(C)C)CC(=[O]1)c1ccccc1.Cl(=O)(=O)(=O)[O-].CC#N.CCO.O
• 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: 19.8693 ± 0.0009 Å
• b: 13.459 ± 0.0005 Å
• c: 30.405 ± 0.002 Å
• α: 90°
• β: 108.422 ± 0.002°
• γ: 90°
• Cell volume: 7714.3 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1504
• Residual factor for significantly intense reflections: 0.1066
• Weighted residual factors for significantly intense reflections: 0.3058
• Weighted residual factors for all reflections included in the refinement: 0.3416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.32
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No