Information card for entry 4021385

Structure parameters

• Formula: C47 H62 O6
• Calculated formula: C47 H62 O6
• 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: 16.1127 ± 0.0006 Å
• b: 9.9911 ± 0.0006 Å
• c: 25.7335 ± 0.0011 Å
• α: 90°
• β: 96.862 ± 0.003°
• γ: 90°
• Cell volume: 4113 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.1165
• Residual factor for significantly intense reflections: 0.0677
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.2003
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No