Information card for entry 1567065

Structure parameters

• Formula: C70 H92 O13
• Calculated formula: C70 H92 O13
• 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: 12.5731 ± 0.0004 Å
• b: 22.6648 ± 0.0007 Å
• c: 14.4358 ± 0.0004 Å
• α: 90°
• β: 113.995 ± 0.002°
• γ: 90°
• Cell volume: 3758.2 ± 0.2 ų
• Cell temperature: 213 K
• Ambient diffraction temperature: 213 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.0982
• Weighted residual factors for significantly intense reflections: 0.2222
• Weighted residual factors for all reflections included in the refinement: 0.2387
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No