Information card for entry 7712857

Structure parameters

• Formula: C64 H40 B4 F16 N8 Pd2
• Calculated formula: C64 H40 B4 F16 N8 Pd2
• SMILES: [Pd]123[n]4cccc(c4)C#Cc4cccc(c4)C#Cc4c[n]([Pd]([n]5cc(C#Cc6cccc(C#Cc7ccc[n]1c7)c6)ccc5)([n]1cc(C#Cc5ccc[n]2c5)ccc1)[n]1cc(C#Cc2ccc[n]3c2)ccc1)ccc4.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 11.3697 ± 0.0002 Å
• b: 65.3984 ± 0.0008 Å
• c: 11.7619 ± 0.0002 Å
• α: 90°
• β: 118.507 ± 0.003°
• γ: 90°
• Cell volume: 7685.3 ± 0.3 ų
• Cell temperature: 139.99 ± 0.1 K
• Ambient diffraction temperature: 139.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0703
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1698
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No