Information card for entry 1573035

Structure parameters

• Formula: C119 H167 F12 N29 O12 P2
• Calculated formula: C68 H92 F12 N28 O12 P2
• Title of publication: Allosteric release of cucurbit[6]uril from a rotaxane using a molecular signal.
• Authors of publication: Závodná, Aneta; Janovský, Petr; Kolařík, Václav; Ward, Jas S.; Prucková, Zdeňka; Rouchal, Michal; Rissanen, Kari; Vícha, Robert
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 83 - 89
• a: 16.0516 ± 0.0001 Å
• b: 25.7006 ± 0.0002 Å
• c: 27.3571 ± 0.0002 Å
• α: 90°
• β: 91.647 ± 0.001°
• γ: 90°
• Cell volume: 11281.1 ± 0.14 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0861
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.2415
• Weighted residual factors for all reflections included in the refinement: 0.2465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No