Information card for entry 7201998

Structure parameters

• Common name: t-butylcalix[4]arene
• Formula: C45 H56 O6
• Calculated formula: C45 H56 O6
• Title of publication: Loading-dependent structures of CO2 in the flexible molecular van der Waals host p-tert-butylcalix[4]arene with 1 : 1 and 2 : 1 guest‒host stoichiometries
• Authors of publication: Udachin, Konstantin A.; Moudrakovski, Igor L.; Enright, Gary D.; Ratcliffe, Christopher I.; Ripmeester, John A.
• Journal of publication: Physical Chemistry Chemical Physics
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 31
• Pages of publication: 4636 - 4643
• a: 12.5069 ± 0.0015 Å
• b: 25.538 ± 0.003 Å
• c: 12.5939 ± 0.0015 Å
• α: 90°
• β: 90.013 ± 0.002°
• γ: 90°
• Cell volume: 4022.5 ± 0.8 ų
• Cell temperature: 125 ± 0.1 K
• Ambient diffraction temperature: 125 ± 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: 0.1142
• Residual factor for significantly intense reflections: 0.07
• Weighted residual factors for significantly intense reflections: 0.1559
• Weighted residual factors for all reflections included in the refinement: 0.1775
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No