Information card for entry 4021387

Structure parameters

• Formula: C48 H64 O6
• Calculated formula: C48 H64 O6
• SMILES: O(C)c1c2cc(cc1COCc1c(O)c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)COCc1c(O)c(cc(c1)C(C)(C)C)C2)OC)C(C)(C)C
• Title of publication: Methyl Ether Derivatives of p-tert-Butyl[3.1.3.1]homooxacalixarene. Formation, Structure, and Complexes with Quaternary Ammonium Ions
• Authors of publication: Bernardo Masci; Stefano Levi Mortera; Daniela Persiani; Pierre Thuéry
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 504 - 511
• a: 6.0627 ± 0.0007 Å
• b: 11.5013 ± 0.0011 Å
• c: 15.322 ± 0.002 Å
• α: 89.214 ± 0.007°
• β: 81.669 ± 0.006°
• γ: 79.155 ± 0.007°
• Cell volume: 1038.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0948
• Residual factor for significantly intense reflections: 0.0676
• Weighted residual factors for significantly intense reflections: 0.1622
• Weighted residual factors for all reflections included in the refinement: 0.1808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No