Information card for entry 7111552

Structure parameters

• Formula: C74 H80 Cl8 O8
• Calculated formula: C74 H80 Cl8 O8
• SMILES: C(C)(C)(C)c1cc2c(c(c1)Cc1c(OC)c3c(C4c5ccc(Cc6cc(C(C)(C)C)cc(c6O)Cc6c(OC)c7c(C8c9ccc(C2)c(OC)c9C7c2c8cccc2)cc6)c(OC)c5C3c2c4cccc2)cc1)O.OC.C(Cl)Cl.ClCCl.OC.C(Cl)Cl.C(Cl)Cl
• Title of publication: Triptycene-derived calix[6]arenes: synthesis, structure and tubular assemblies in the solid state
• Authors of publication: Tian, Xiao-Hong; Hao, Xiang; Liang, Tong-Ling; Chen, Chuan-Feng
• Journal of publication: Chemical Communications
• Year of publication: 2009
• Journal issue: 44
• Pages of publication: 6771 - 6773
• a: 7.4028 ± 0.0015 Å
• b: 15.554 ± 0.003 Å
• c: 16.174 ± 0.003 Å
• α: 78.87 ± 0.03°
• β: 81.79 ± 0.03°
• γ: 82.09 ± 0.03°
• Cell volume: 1796.9 ± 0.6 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: 0.1246
• Residual factor for significantly intense reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.3905
• Weighted residual factors for all reflections included in the refinement: 0.3979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.809
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No