Information card for entry 2311315

Structure parameters

• Chemical name: 25-Benzoylmethoxy-5,11,17,23-tetra-<i>tert</i>-butyl-26,27,28-trihydroxy-2,8,14,20-tetrathiacalix[4]arene‒tetraethylammonium chloride (1/1)
• Formula: C56 H74 Cl N O5 S4
• Calculated formula: C56 H74 Cl N O5 S4
• SMILES: S1c2cc(cc(Sc3cc(cc(Sc4cc(cc(Sc5cc(cc1c5OCC(=O)c1ccccc1)C(C)(C)C)c4O)C(C)(C)C)c3O)C(C)(C)C)c2O)C(C)(C)C.[Cl-].[N+](CC)(CC)(CC)CC
• Title of publication: Crystal structure of the inclusion complex 25-benzo-ylmeth-oxy-5,11,17,23-tetra-tert-butyl-26,27,28-trihy-droxy-2,8,14,20-tetra-thia-calix[4]arene-tetra-ethyl-ammonium chloride (1/1).
• Authors of publication: Akkurt, Mehmet; Jasinski, Jerry P.; Mohamed, Shaaban K.; Omran, Omran A.; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 11
• Pages of publication: o830 - 1
• a: 19.4338 ± 0.0006 Å
• b: 14.2147 ± 0.0003 Å
• c: 20.8631 ± 0.0006 Å
• α: 90°
• β: 103.184 ± 0.003°
• γ: 90°
• Cell volume: 5611.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1189
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2023
• Weighted residual factors for all reflections included in the refinement: 0.241
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No