Information card for entry 1572939

Structure parameters

• Formula: C187 H136 B7 Br Cl27 F28 N53 Pd4
• Calculated formula: C172 H116 B7 Br Cl12 F28 N48 Pd4
• 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: 14.864 ± 0.003 Å
• b: 57.355 ± 0.012 Å
• c: 27.051 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 23062 ± 8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 37
• Hermann-Mauguin space group symbol: C c c 2
• Hall space group symbol: C 2 -2c
• Residual factor for all reflections: 0.0904
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2322
• Weighted residual factors for all reflections included in the refinement: 0.2491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No