Information card for entry 1576246

Structure parameters

• Formula: C54 H65.94 N8 O8.95
• Calculated formula: C54 H65.944 N8 O8.944
• Title of publication: A nonporous crystalline organic cage for selective water uptake and storage
• Authors of publication: Alimi, Lukman O.; Khalfay, Nida; Khlifi, Soumaya; Lin, Weibin; Moosa, Basem; Khashab, Niveen M.
• Journal of publication: Chemical Science
• Year of publication: 2025
• a: 21.4759 ± 0.0012 Å
• b: 10.6707 ± 0.0005 Å
• c: 23.6099 ± 0.0013 Å
• α: 90°
• β: 110.611 ± 0.002°
• γ: 90°
• Cell volume: 5064.2 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 4
• 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: 0.0598
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1395
• Weighted residual factors for all reflections included in the refinement: 0.1477
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No