Information card for entry 1568302

Structure parameters

• Formula: C161 H124.5 Cl2.5 N13.5 O13 Pd2
• Calculated formula: C161 H124.5 Cl2.5 N13.5 O13 Pd2
• Title of publication: Maximized axial helicity in a Pd₂L₄ cage: inverse guest size-dependent compression and mesocate isomerism.
• Authors of publication: Bloch, Witold M.; Horiuchi, Shinnosuke; Holstein, Julian J.; Drechsler, Christoph; Wuttke, Axel; Hiller, Wolf; Mata, Ricardo A.; Clever, Guido H.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 6
• Pages of publication: 1524 - 1531
• a: 30.02 ± 0.004 Å
• b: 30.02 ± 0.004 Å
• c: 29.369 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 26467 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 106
• Hermann-Mauguin space group symbol: P 42 b c
• Hall space group symbol: P 4c -2ab
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2449
• Weighted residual factors for all reflections included in the refinement: 0.2527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No