Information card for entry 2208018

Structure parameters

• Chemical name: 5,11,17,23,29,35-Hexa-tert-butyl-37,38,39,40,41,42-hexahydroxycalix[6]arene dichloromethane disolvate
• Formula: C68 H88 Cl4 O6
• Calculated formula: C68 H88 Cl4 O6
• SMILES: CC(c1cc2Cc3cc(cc(c3O)Cc3cc(cc(c3O)Cc3cc(cc(Cc4c(c(Cc5c(c(Cc(c1)c2O)cc(c5)C(C)(C)C)O)cc(c4)C(C)(C)C)O)c3O)C(C)(C)C)C(C)(C)C)C(C)(C)C)(C)C.ClCCl.ClCCl
• Title of publication: 5,11,17,23,29,35-Hexa-<i>tert</i>-butyl-37,38,39,40,41,42-hexahydroxycalix[6]arene dichloromethane disolvate
• Authors of publication: Felsmann, Marika; Schwarzer, Anke; Weber, Edwin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: o607 - o609
• a: 12.2406 ± 0.001 Å
• b: 17.2407 ± 0.0006 Å
• c: 17.4069 ± 0.0006 Å
• α: 118.615 ± 0.002°
• β: 92.644 ± 0.002°
• γ: 97.961 ± 0.002°
• Cell volume: 3166.9 ± 0.3 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 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: 0.1306
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No