Information card for entry 1504093

Structure parameters

• Formula: C60 H86 O8
• Calculated formula: C60 H86 O8
• SMILES: c1(c2cc(cc1[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)C2=O)OC)(C(C)(C)C)O)OC)(C(C)(C)C)O)OC)(C(C)(C)C)O)C(C)(C)C)OC.c1(c2cc(cc1[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)C2=O)OC)(C(C)(C)C)O)OC)(C(C)(C)C)O)OC)(C(C)(C)C)O)C(C)(C)C)OC
• Title of publication: Restricted rotation of tert-butyl groups in sterically crowded methylene-functionalized calix[4]arenes.
• Authors of publication: Kuno, Lev; Biali, Silvio E.
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 16
• Pages of publication: 3662 - 3665
• a: 12.5 ± 0.004 Å
• b: 12.906 ± 0.005 Å
• c: 18.607 ± 0.006 Å
• α: 78.959 ± 0.006°
• β: 78.684 ± 0.006°
• γ: 70.333 ± 0.006°
• Cell volume: 2746 ± 1.6 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1152
• Residual factor for significantly intense reflections: 0.1023
• Weighted residual factors for significantly intense reflections: 0.2238
• Weighted residual factors for all reflections included in the refinement: 0.2312
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No