Information card for entry 2014579

Structure parameters

• Chemical name: 5,11,17,23-tetra-tert-butyl-25-methoxycarbonylmethoxy-26,27,28- trihydroxycalix[4]arene chloroform trisolvate
• Formula: C50 H63 Cl9 O6
• Calculated formula: C50 H63 Cl9 O6
• SMILES: O(CC(=O)OC)c1c2cc(cc1Cc1c(O)c(Cc3c(O)c(Cc4c(O)c(C2)cc(c4)C(C)(C)C)cc(c3)C(C)(C)C)cc(c1)C(C)(C)C)C(C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: Self-inclusion in 5,11,17,23-tetra-<i>tert</i>-butyl-26,27,28-trihydroxy-25-(methoxycarbonylmethoxy)calix[4]arene chloroform trisolvate
• Authors of publication: Ben Othman, Amel; Cheriaa, Najah; Abidi, Rym; Vicens, Jacques; Thuéry, Pierre
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 12
• Pages of publication: o859 - o861
• a: 23.7595 ± 0.0009 Å
• b: 24.2234 ± 0.0008 Å
• c: 9.3546 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5383.9 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0475
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes