Information card for entry 4321467

Structure parameters

• Common name: 1,3-dialkyl derivative of p-t-Butylcalix[4]arene, 1,2-alternate conformation
• Formula: C70 H88 N2 O15
• Calculated formula: C70 H86 N2 O15
• Title of publication: Calixarenes as Scaffolds: Introduction of Tridentate Rare Earth Metal Binding Units into Calix[4]arene
• Authors of publication: Pascal Froidevaux; Jack M. Harrowfield; Alexander N. Sobolev
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 4678 - 4687
• a: 14.19 ± 0.003 Å
• b: 13.444 ± 0.003 Å
• c: 18.258 ± 0.004 Å
• α: 90°
• β: 108.57 ± 0.03°
• γ: 90°
• Cell volume: 3301.7 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1238
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections: 0.2389
• Weighted residual factors for significantly intense reflections: 0.1953
• Goodness-of-fit parameter for all reflections: 1.247
• Goodness-of-fit parameter for significantly intense reflections: 1.322
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No