Information card for entry 2210766

Structure parameters

• Chemical name: 26,28-Diallyloxy-5,11,17,23-tetra-tert-butyl-25,27- bis(cyanomethoxy)calix[4]arene
• Formula: C54 H66 N2 O4
• Calculated formula: C54 H66 N2 O4
• SMILES: C=CCOc1c2Cc3cc(cc(c3OCC#N)Cc3cc(cc(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)OCC#N)c3OCC=C)C(C)(C)C)C(C)(C)C
• Title of publication: 26,28-Diallyloxy-5,11,17,23-tetra-<i>tert</i>-butyl-25,27-bis(cyanomethoxy)calix[4]arene in the partial cone conformation
• Authors of publication: Dordea, Crenguta; Böhmer, Volker; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: o4765 - o4767
• a: 11.1136 ± 0.0014 Å
• b: 18.706 ± 0.002 Å
• c: 26.013 ± 0.003 Å
• α: 68.951 ± 0.009°
• β: 79.257 ± 0.009°
• γ: 79.858 ± 0.009°
• Cell volume: 4923.3 ± 1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1873
• Residual factor for significantly intense reflections: 0.0916
• Weighted residual factors for significantly intense reflections: 0.1739
• Weighted residual factors for all reflections included in the refinement: 0.1928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes