Information card for entry 1575651

Structure parameters

• Formula: C80 H56 B4 F16 N12 Pd2
• Calculated formula: C80 H56 B4 F16 N12 Pd2
• Title of publication: Coordination sphere interactions drive isomer selection in heteroleptic Pd(ii) cages with low-symmetry ligands.
• Authors of publication: Molinska, Paulina; Male, Louise; Lewis, James E. M.
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 38
• Pages of publication: 17939 - 17947
• a: 12.9423 ± 0.0002 Å
• b: 19.0119 ± 0.0004 Å
• c: 20.27 ± 0.0003 Å
• α: 109.672 ± 0.002°
• β: 93.581 ± 0.001°
• γ: 105.223 ± 0.002°
• Cell volume: 4468.8 ± 0.16 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0701
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1758
• Weighted residual factors for all reflections included in the refinement: 0.1862
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No