Information card for entry 7712854

Structure parameters

• Formula: C128 H80 N16 Pd4
• Calculated formula: C128 H80 N16 Pd4
• SMILES: [Pd]123[n]4cccc(c4)C#Cc4c[n]([Pd]5([n]6cccc(c6)C#Cc6c[n]1ccc6)[n]1ccc(cc1)C#Cc1cc(ccc1)C#Cc1cc[n]([Pd]6([n]7ccc(cc7)C#Cc7cccc(C#Cc8cc[n]3cc8)c7)[n]3cc(ccc3)C#Cc3ccc[n]([Pd]([n]7cccc(c7)C#Cc7ccc[n]6c7)([n]6ccc(cc6)C#Cc6cc(C#Cc7cc[n]5cc7)ccc6)[n]5ccc(cc5)C#Cc5cccc(C#Cc6cc[n]2cc6)c5)c3)cc1)ccc4
• Title of publication: Construction of Pd-based coordination cages with three geometrically distinct ligands.
• Authors of publication: Li, Ru-Jin; de Montmollin, Jean; Fadaei-Tirani, Farzaneh; Scopelliti, Rosario; Severin, Kay
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• a: 25.5096 ± 0.0019 Å
• b: 16.3107 ± 0.001 Å
• c: 41.832 ± 0.003 Å
• α: 90°
• β: 99.765 ± 0.006°
• γ: 90°
• Cell volume: 17153 ± 2 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 4
• 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: 0.1757
• Residual factor for significantly intense reflections: 0.1176
• Weighted residual factors for significantly intense reflections: 0.3319
• Weighted residual factors for all reflections included in the refinement: 0.3568
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No