Information card for entry 7224962

Structure parameters

• Formula: C70 H70 Cl6 O8
• Calculated formula: C70 H70 Cl6 O8
• SMILES: O1c2c3cccc2Cc2c(O)c(Cc4c(OCCCCCCOc5c6cccc5Cc5c(O)c(Cc7c(OCCCCCC1)c(ccc7)Cc1c(O)c(C6)ccc1)ccc5)c(ccc4)Cc1c(O)c(ccc1)C3)ccc2.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Synthesis and recognition properties of calix[4]arene semitubes as ditopic hosts for N-alkylpyridinium ion pairs
• Authors of publication: Vita, Francesco; Vorti, Michela; Orlandini, Guido; Zanichelli, Valeria; Massera, Chiara; Ugozzoli, Franco; Arduini, Arturo; Secchi, Andrea
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 5017
• a: 15.114 ± 0.001 Å
• b: 19.254 ± 0.001 Å
• c: 12.036 ± 0.001 Å
• α: 103.109 ± 0.008°
• β: 104.063 ± 0.008°
• γ: 102.422 ± 0.007°
• Cell volume: 3170.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.1585
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.3134
• Weighted residual factors for all reflections included in the refinement: 0.3501
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No