Information card for entry 7201997

Structure parameters

• Common name: t-butylcalix[4]arene
• Formula: C46 H56 O8
• Calculated formula: C46 H56 O8
• 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: 12.7212 ± 0.0005 Å
• b: 12.7212 ± 0.0005 Å
• c: 12.5853 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2036.67 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 85
• Hermann-Mauguin space group symbol: P 4/n :2
• Hall space group symbol: -P 4a
• Residual factor for all reflections: 0.188
• Residual factor for significantly intense reflections: 0.1071
• Weighted residual factors for significantly intense reflections: 0.3093
• Weighted residual factors for all reflections included in the refinement: 0.3583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.124
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No