Information card for entry 1572938

Structure parameters

• Formula: C122 H113 B3 F12 N43 Pd2
• Calculated formula: C100 H80 B3 F12 N32 Pd2
• 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: 16.859 ± 0.003 Å
• b: 23.453 ± 0.005 Å
• c: 17.529 ± 0.01 Å
• α: 90°
• β: 90.35 ± 0.03°
• γ: 90°
• Cell volume: 6931 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.1629
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No