Information card for entry 4329356

Structure parameters

• Chemical name: 5,11,17,23-tetra-tert-butyl-25,26,27,28-tetrakis(N-hexylaminocarbonylmethoxy) calix[4]arene acetonitrile solvate monohydrate
• Formula: C78 H121 N5 O9
• Calculated formula: C78 H121 N5 O9
• SMILES: O.O(c1c2Cc3cc(cc(Cc4cc(C(C)(C)C)cc(Cc5cc(cc(Cc1cc(c2)C(C)(C)C)c5OCC(=O)NCCCCCC)C(C)(C)C)c4OCC(=O)NCCCCCC)c3OCC(=O)NCCCCCC)C(C)(C)C)CC(=O)NCCCCCC.CC#N
• 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: 11.675 ± 0.0016 Å
• b: 18.183 ± 0.003 Å
• c: 20.382 ± 0.003 Å
• α: 65.402 ± 0.016°
• β: 74.233 ± 0.013°
• γ: 79.578 ± 0.013°
• Cell volume: 3774.8 ± 1.1 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: 0.2523
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1411
• Goodness-of-fit parameter for all reflections included in the refinement: 0.623
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No