Information card for entry 1572627

Structure parameters

• Formula: C64.2 H67 F15.31 N9 O17.7
• Calculated formula: C64.205 H67 F15.3075 N9 O17.705
• Title of publication: Charge-assisted hydrogen bonding in a bicyclic amide cage: an effective approach to anion recognition and catalysis in water
• Authors of publication: Xu, Chengkai; Tran, Quy Gia; Liu, Dexin; Zhai, Canjia; Wojtas, Lukasz; Liu, Wenqi
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 13.046 ± 0.001 Å
• b: 25.708 ± 0.002 Å
• c: 27.482 ± 0.002 Å
• α: 113.091 ± 0.005°
• β: 99.699 ± 0.005°
• γ: 92.773 ± 0.005°
• Cell volume: 8290.6 ± 1.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1366
• Residual factor for significantly intense reflections: 0.1091
• Weighted residual factors for significantly intense reflections: 0.306
• Weighted residual factors for all reflections included in the refinement: 0.3349
• Goodness-of-fit parameter for all reflections included in the refinement: 1.367
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No