Information card for entry 1568307

Structure parameters

• Formula: C171.25 H142 F10.5 N12 O11.75 Pd2 S3.5
• Calculated formula: C171.18 H141.92 F10.5 N12 O11.78 Pd2 S3.5
• 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: 17.107 ± 0.003 Å
• b: 33.911 ± 0.007 Å
• c: 27.153 ± 0.005 Å
• α: 90°
• β: 99.19 ± 0.03°
• γ: 90°
• Cell volume: 15550 ± 5 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1155
• Residual factor for significantly intense reflections: 0.0945
• Weighted residual factors for significantly intense reflections: 0.2854
• Weighted residual factors for all reflections included in the refinement: 0.3076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.5636 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No