Information card for entry 1506003

Structure parameters

• Common name: hexa-p-tertbutyl-5,5'-bi-calix[4]arene
• Formula: C82 H98 Cl4 O8
• Calculated formula: C82 H98 Cl4 O8
• SMILES: ClCCl.ClCCl.Oc1c2Cc3c(O)c(Cc4c(O)c(Cc5c(O)c(Cc1cc(c2)c1cc2c(O)c(Cc6c(O)c(Cc7c(O)c(Cc8c(O)c(C2)cc(c8)C(C)(C)C)cc(c7)C(C)(C)C)cc(c6)C(C)(C)C)c1)cc(c5)C(C)(C)C)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C
• Title of publication: Aryl-aryl linked bi-5,5'-p-tert-butylcalix[4]arene tweezer for fullerene complexation.
• Authors of publication: Iglesias-Sánchez, José Carlos; Fragoso, Alex; de Mendoza, Javier; Prados, Pilar
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 2571 - 2574
• a: 31.35 ± 0.002 Å
• b: 19.1542 ± 0.0015 Å
• c: 11.9956 ± 0.0009 Å
• α: 90°
• β: 97.422 ± 0.003°
• γ: 90°
• Cell volume: 7142.8 ± 0.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1685
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for significantly intense reflections: 0.2016
• Weighted residual factors for all reflections included in the refinement: 0.2518
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No