Information card for entry 4329355

Structure parameters

• Chemical name: 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrakis(N-hexylaminocarbonylmethoxy) calix[4]arene methanol solvate
• Formula: C78 H124 N4 O10
• Calculated formula: C78 H124 N4 O10
• SMILES: OC.N(CCCCCC)C(=O)COc1c2cc(C(C)(C)C)cc1Cc1c(OCC(=O)NCCCCCC)c(cc(c1)C(C)(C)C)Cc1c(OCC(=O)NCCCCCC)c(cc(C(C)(C)C)c1)Cc1c(OCC(=O)NCCCCCC)c(cc(c1)C(C)(C)C)C2.CO
• 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: 14.9313 ± 0.0006 Å
• b: 16.3464 ± 0.0008 Å
• c: 18.3108 ± 0.0009 Å
• α: 108.31 ± 0.004°
• β: 104.079 ± 0.005°
• γ: 106.294 ± 0.004°
• Cell volume: 3793.6 ± 0.4 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1209
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 0.915
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No