Information card for entry 2218002

Structure parameters

• Chemical name: 5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-tetramethoxycalix[4]arene dichloromethane hemisolvate
• Formula: C48.5 H65 Cl O4
• Calculated formula: C48.5 H65 Cl O4
• SMILES: COc1c2Cc3cc(cc(c3OC)Cc3cc(cc(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)OC)c3OC)C(C)(C)C)C(C)(C)C.ClCCl
• Title of publication: 5,11,17,23-Tetra-<i>tert</i>-butyl-25,26,27,28-tetramethoxycalix[4]arene dichloromethane hemisolvate
• Authors of publication: Fischer, Conrad; Gruber, Tobias; Seichter, Wilhelm; Schindler, Diana; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o673
• a: 16.7012 ± 0.0006 Å
• b: 19.7113 ± 0.0008 Å
• c: 28.2577 ± 0.0011 Å
• α: 90°
• β: 103.097 ± 0.002°
• γ: 90°
• Cell volume: 9060.5 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1341
• Residual factor for significantly intense reflections: 0.0734
• Weighted residual factors for significantly intense reflections: 0.2328
• Weighted residual factors for all reflections included in the refinement: 0.2718
• Goodness-of-fit parameter for all reflections included in the refinement: 1.207
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes