Information card for entry 4329358

Structure parameters

• Chemical name: 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrakis(N-hexylaminocarbonylmethoxy) calix[4]arene-sodium 5,5-diethylbarbiturate acetonitrile, ethanol solvate trihydrete
• Formula: C88 H142 N7 Na O15
• Calculated formula: C88 H136 N7 Na O15
• Title of publication: An Integrated Approach (Thermodynamic, Structural, and Computational) to the Study of Complexation of Alkali-Metal Cations by a Lower-Rim Calix[4]arene Amide Derivative in Acetonitrile
• Authors of publication: Gordan Horvat; Vladimir Stilinović; Tomica Hrenar; Branko Kaitner; Leo Frkanec; Vladislav Tomišić
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6264 - 6278
• a: 13.1464 ± 0.0004 Å
• b: 16.8767 ± 0.0006 Å
• c: 22.1602 ± 0.0008 Å
• α: 98.404 ± 0.003°
• β: 90.787 ± 0.003°
• γ: 106.426 ± 0.003°
• Cell volume: 4657.5 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 1 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: 0.1534
• Residual factor for significantly intense reflections: 0.1054
• Weighted residual factors for significantly intense reflections: 0.302
• Weighted residual factors for all reflections included in the refinement: 0.3246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No