Information card for entry 7124252

Structure parameters

• Formula: C49 H52 Cl2 F6 N4 O6 Pd S2
• Calculated formula: C49 H52 Cl2 F6 N4 O6 Pd S2
• Title of publication: Reversible Multi-Electron Storage in Dual-Site Redox-Active Supramolecular Cages
• Authors of publication: Plessius, Raoul; Orth, Nicole; Ivanović-Burmazović, Ivana; Siegler, Maxime A.; Reek, Joost N. H.; van der Vlugt, Jarl Ivar
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 11.3214 ± 0.0004 Å
• b: 12.0761 ± 0.0005 Å
• c: 23.4333 ± 0.0009 Å
• α: 90.323 ± 0.001°
• β: 103.579 ± 0.001°
• γ: 116.273 ± 0.001°
• Cell volume: 2770.35 ± 0.19 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0325
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0708
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No