Information card for entry 4026548

Structure parameters

• Formula: C168 H202.5 Cl9 N2.5 O8
• Calculated formula: C168 H202.5 Cl9 N2.5 O8
• SMILES: c1(c2cc(cc1C(c1c(c(cc(c1)C(C)(C)C)C(c1c(c(cc(c1)C(C)(C)C)C(c1c(c(cc(c1)C(C)(C)C)C(c1c(c(cc(c1)C(C)(C)C)C(c1c(c(cc(c1)C(C)(C)C)C(c1c(c(cc(c1)C(C)(C)C)C(c1c(c(cc(c1)C(C)(C)C)C2c1c(ccc(c1)C)C)OC)c1c(ccc(c1)C)C)OC)c1c(ccc(c1)C)C)OC)c1c(ccc(c1)C)C)OC)c1c(ccc(c1)C)C)OC)c1c(ccc(c1)C)C)OC)c1c(ccc(c1)C)C)OC)c1cc(ccc1C)C)C(C)(C)C)OC.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.N#CC.N#CC.N#CC
• Title of publication: Conformationally Restricted Calix[8]arenes Substituted at All Methylene Bridges
• Authors of publication: Katerina Kogan; Silvio E. Biali
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7240 - 7244
• a: 23.8379 ± 0.0015 Å
• b: 22.2455 ± 0.0014 Å
• c: 31.724 ± 0.002 Å
• α: 90°
• β: 90.392 ± 0.001°
• γ: 90°
• Cell volume: 16822.4 ± 1.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.2365
• Residual factor for significantly intense reflections: 0.141
• Weighted residual factors for significantly intense reflections: 0.3818
• Weighted residual factors for all reflections included in the refinement: 0.4208
• Goodness-of-fit parameter for all reflections included in the refinement: 1.289
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No