Information card for entry 4021386

Structure parameters

• Formula: C49.5 H69 Cl3 O7.5
• Calculated formula: C49.5 H66.5 Cl3 O7.5
• 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: 13.5059 ± 0.0005 Å
• b: 20.4824 ± 0.0007 Å
• c: 20.9212 ± 0.0009 Å
• α: 61.89 ± 0.002°
• β: 87.258 ± 0.002°
• γ: 89.082 ± 0.002°
• Cell volume: 5098.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1165
• Residual factor for significantly intense reflections: 0.0907
• Weighted residual factors for significantly intense reflections: 0.2398
• Weighted residual factors for all reflections included in the refinement: 0.2598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No