Information card for entry 1576244

Structure parameters

• Formula: C61 H67 Cl N8 O3
• Calculated formula: C61 H67 Cl N8 O3
• 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: 10.8687 ± 0.0004 Å
• b: 12.8732 ± 0.0005 Å
• c: 19.6339 ± 0.0008 Å
• α: 77.248 ± 0.001°
• β: 88.622 ± 0.001°
• γ: 79.11 ± 0.001°
• Cell volume: 2630.62 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.0804
• Weighted residual factors for significantly intense reflections: 0.2215
• Weighted residual factors for all reflections included in the refinement: 0.2427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No