Information card for entry 1572941

Structure parameters

• Formula: C379 H277 B14 Cl71 F56 N106 Pd8
• Calculated formula: C339 H227 B14 Cl11 F56 N96 Pd8
• Title of publication: Halide-triggered assembly and selective bisulfate recognition in a quadruply interlocked coordination cage
• Authors of publication: Virtue, Jemma I.; Tsoukatos, Steven; Johnston, Martin; Bloch, Witold
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 14.916 ± 0.003 Å
• b: 27.009 ± 0.005 Å
• c: 58.19 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 23443 ± 8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1433
• Residual factor for significantly intense reflections: 0.1212
• Weighted residual factors for significantly intense reflections: 0.4093
• Weighted residual factors for all reflections included in the refinement: 0.4229
• Goodness-of-fit parameter for all reflections included in the refinement: 1.605
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No