Information card for entry 1573038

Structure parameters

• Formula: C67 H98 F12 N29 O14.5 P2
• Calculated formula: C61 H83 F11.9996 N27 O12 P1.99993
• 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: 36.79372 ± 0.00009 Å
• b: 36.79372 ± 0.00009 Å
• c: 36.79372 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 49810.5 ± 0.2 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.1234
• Residual factor for significantly intense reflections: 0.1167
• Weighted residual factors for significantly intense reflections: 0.3824
• Weighted residual factors for all reflections included in the refinement: 0.3887
• Goodness-of-fit parameter for all reflections included in the refinement: 1.775
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No