Information card for entry 1567064

Structure parameters

• Formula: C70 H89 N O12
• Calculated formula: C70 H89 N O12
• Title of publication: Separation of pyrrolidine from tetrahydrofuran by pillar[6]arene-based nonporous adaptive crystals
• Authors of publication: Cao, Jiajun; Wu, Yitao; Li, Qi; Zhu, Weijie; Wang, Zeju; Liu, Yang; Jie, Kecheng; Zhu, Huangtianzhi; Huang, Feihe
• Journal of publication: Chemical Science
• Year of publication: 2022
• a: 12.556 ± 0.0003 Å
• b: 26.6378 ± 0.0007 Å
• c: 45.7727 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15309.3 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 K
• Number of distinct elements: 4
• Space group number: 70
• Hermann-Mauguin space group symbol: F d d d :2
• Hall space group symbol: -F 2uv 2vw
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.0929
• Weighted residual factors for significantly intense reflections: 0.2533
• Weighted residual factors for all reflections included in the refinement: 0.2659
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No