Information card for entry 7203934

Structure parameters

• Formula: C90 H90 O15
• Calculated formula: C90 H83 O15
• Title of publication: Pentaalkyl ester derivatives of p-benzylcalix[5]arene and p-tert-octylcalix[5]arene: synthesis, crystal structure and metal ion complexation
• Authors of publication: Arnaud-Neu, Françoise; Asfari, Zouhair; Souley, Bahari; Vicens, Jacques; Thuéry, Pierre; Nierlich, Martine
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2000
• Journal issue: 3
• Pages of publication: 495
• a: 38.065 ± 0.002 Å
• b: 15.1021 ± 0.0004 Å
• c: 26.5383 ± 0.0012 Å
• α: 90°
• β: 100.147 ± 0.001°
• γ: 90°
• Cell volume: 15017.2 ± 1.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1485
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections: 0.2369
• Weighted residual factors for significantly intense reflections: 0.1751
• Goodness-of-fit parameter for all reflections: 1.153
• Goodness-of-fit parameter for significantly intense reflections: 1.166
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No