Information card for entry 7712856

Structure parameters

• Formula: C136 H88 N16 Pd4
• Calculated formula: C136 H88 N16 Pd4
• SMILES: [Pd]123[n]4cccc(c4)C#Cc4c[n]([Pd]5([n]6cc(ccc6)c6cc(c7ccc[n]1c7)ccc6)[n]1ccc(cc1)C#Cc1cc(ccc1)C#Cc1cc[n]([Pd]6([n]7ccc(C#Cc8cccc(C#Cc9cc[n]2cc9)c8)cc7)[n]2cccc(c2)C#Cc2c[n]([Pd]([n]7ccc(cc7)C#Cc7cccc(C#Cc8cc[n]3cc8)c7)([n]3ccc(C#Cc7cc(C#Cc8cc[n]5cc8)ccc7)cc3)[n]3cccc(c5cccc(c7ccc[n]6c7)c5)c3)ccc2)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: 19.4282 ± 0.0007 Å
• b: 21.0392 ± 0.0005 Å
• c: 24.7683 ± 0.0006 Å
• α: 91.918 ± 0.002°
• β: 109.85 ± 0.003°
• γ: 91.61 ± 0.002°
• Cell volume: 9508.9 ± 0.5 ų
• Cell temperature: 140 ± 0.1 K
• Ambient diffraction temperature: 140 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1428
• Residual factor for significantly intense reflections: 0.1177
• Weighted residual factors for significantly intense reflections: 0.3805
• Weighted residual factors for all reflections included in the refinement: 0.4032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.671
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No