Information card for entry 7217110

Structure parameters

• Chemical name: sodium p-tert-butyl[25,26,27-28-tetrakis(2-pyridylmethyl)oxy] calix(4)arene monoacetonitrile perchlorate
• Formula: C70 H79 Cl N5 Na O8
• Calculated formula: C70 H40 Cl N5 Na O8
• Title of publication: Thermodynamics of cation (alkali-metal) complexation by 5,11,17,23-tetra-tert-butyl[25,26,27,28-tetrakis(2-pyridylmethyl)oxy]- calix(4)arene and the crystal structure‒superstructure of its 1:1 complex with sodium and acetonitrile
• Authors of publication: Danil de Namor, Angela F.; Castellano, Eduardo E.; Pulcha Salazar, Lupe E.; Piro, Oscar E.; Jafou, Olga
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 1999
• Journal volume: 1
• Journal issue: 2
• Pages of publication: 285
• a: 21.791 ± 0.002 Å
• b: 21.791 ± 0.002 Å
• c: 26.958 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12801 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 103
• Hermann-Mauguin space group symbol: P 4 c c
• Hall space group symbol: P 4 -2c
• Residual factor for all reflections: 0.137
• Residual factor for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections: 0.3382
• Weighted residual factors for significantly intense reflections: 0.294
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.214
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No