Information card for entry 1572872

Structure parameters

• Formula: C168 H92 B3.5 F14 N12 Pd2
• Calculated formula: C168 H92 B3.5 F14 N12 Pd2
• Title of publication: London Dispersion driven Compaction of Coordination Cages in the Gas-phase – A combined Ion Mobility and Theoretical Study
• Authors of publication: Drechsler, Christoph; Baksi, Ananya; Platzek, André; Acar, Mert; Holstein, Julian J.; Stein, Christopher Johannes; Clever, Guido H.
• Journal of publication: Chemical Science
• Year of publication: 2024
• a: 25.58 ± 0.03 Å
• b: 37.13 ± 0.03 Å
• c: 38.88 ± 0.04 Å
• α: 90°
• β: 105.151 ± 0.012°
• γ: 90°
• Cell volume: 35644 ± 6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1964
• Residual factor for significantly intense reflections: 0.152
• Weighted residual factors for significantly intense reflections: 0.4177
• Weighted residual factors for all reflections included in the refinement: 0.4491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.678
• Diffraction radiation wavelength: 0.88561 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No