Information card for entry 4114066

Structure parameters

• Common name: t-Butyl-calix[4]arene
• Chemical name: t-Butyl-calix[4]arene
• Formula: C44 H56 O4
• Calculated formula: C44 H56 O4
• Title of publication: Thermally Programmable Gas Storage and Release in Single Crystals of an Organic van der Waals Host
• Authors of publication: Gary D. Enright; Konstantin A. Udachin; Igor L. Moudrakovski; John A. Ripmeester
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 9896 - 9897
• a: 12.636 ± 0.002 Å
• b: 25.769 ± 0.005 Å
• c: 12.646 ± 0.002 Å
• α: 90°
• β: 90.035 ± 0.01°
• γ: 90°
• Cell volume: 4117.8 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1565
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.1286
• Weighted residual factors for all reflections included in the refinement: 0.1522
• Goodness-of-fit parameter for all reflections included in the refinement: 0.859
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No