Information card for entry 1573256

Structure parameters

• Formula: C760 H564 Cd16 N96 O16
• Calculated formula: C760 H564 Cd16 N96 O16
• Title of publication: Dynamic selection in metallo-organic cube CdⅡ8L4 conformations induced by perfluorooctanoate encapsulation
• Authors of publication: Li, Yu-Qing; Zhao, He; Han, Ermeng; Jiang, Zhiyuan; Bai, Qixia; Guan, Yuming; Zhang, Zhe; Wu, Tun; Wang, Pingshan
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 28.333 ± 0.003 Å
• b: 43.635 ± 0.004 Å
• c: 40.669 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 50280 ± 9 ų
• Cell temperature: 101 K
• Ambient diffraction temperature: 101 K
• Number of distinct elements: 5
• Space group number: 68
• Hermann-Mauguin space group symbol: C c c a :2
• Hall space group symbol: -C 2a 2ac
• Residual factor for all reflections: 0.1581
• Residual factor for significantly intense reflections: 0.1346
• Weighted residual factors for significantly intense reflections: 0.3925
• Weighted residual factors for all reflections included in the refinement: 0.4217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.826
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No