Information card for entry 1550924

Structure parameters

• Chemical name: cage-tfa
• Formula: C45 H30 F9 N6 O6
• Calculated formula: C45 H30 F9 N6 O6
• Title of publication: Guest recognition enhanced by lateral interactions
• Authors of publication: Jiao, Tianyu; Cai, Kang; Liu, Zhichang; Wu, Guangcheng; Shen, Libo; Cheng, Chuyang; Feng, Yuanning; Stern, Charlotte L.; Stoddart, J. Fraser; Li, Hao
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 13.6264 ± 0.0005 Å
• b: 30.4112 ± 0.0012 Å
• c: 14.0126 ± 0.0005 Å
• α: 90°
• β: 100.631 ± 0.002°
• γ: 90°
• Cell volume: 5707.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.1063
• Weighted residual factors for significantly intense reflections: 0.3529
• Weighted residual factors for all reflections included in the refinement: 0.368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.644
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No