Information card for entry 4329357

Structure parameters

• Chemical name: 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrakis(N-hexylaminocarbonylmethoxy) calix[4]arene-sodium perchlorate
• Formula: C76 H116 Cl N4 Na O12
• Calculated formula: C76 H116 Cl N4 Na O12
• 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: 15.141 ± 0.0019 Å
• b: 15.141 ± 0.0019 Å
• c: 17.627 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4041 ± 1 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.2964
• Residual factor for significantly intense reflections: 0.1551
• Weighted residual factors for significantly intense reflections: 0.3989
• Weighted residual factors for all reflections included in the refinement: 0.4346
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No