Information card for entry 4125281

Structure parameters

• Formula: C164 H124 B4 F16 N12 O4 Pd2
• Calculated formula: C164 H124 B4 F16 N12 O4 Pd2
• SMILES: [Pd]123[n]4cc5c(C#Cc6ccc7c(c6)C(=O)c6cc(ccc6N7CCCCCC)C#Cc6c7c[n](ccc7ccc6)[Pd]([n]6cc7c(C#Cc8cc9C(=O)c%10c(ccc(c%10)C#Cc%10c%11c[n]1ccc%11ccc%10)N(c9cc8)CCCCCC)cccc7cc6)([n]1cc6c(C#Cc7ccc8c(c7)C(=O)c7cc(ccc7N8CCCCCC)C#Cc7c8c[n]2ccc8ccc7)cccc6cc1)[n]1cc2c(C#Cc6ccc7c(c6)C(=O)c6cc(ccc6N7CCCCCC)C#Cc6c7c[n]3ccc7ccc6)cccc2cc1)cccc5cc4.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Geometric Complementarity in Assembly and Guest Recognition of a Bent Heteroleptic cis-[Pd2L(A)2L(B)2] Coordination Cage.
• Authors of publication: Bloch, Witold M.; Abe, Yoko; Holstein, Julian J.; Wandtke, Claudia M.; Dittrich, Birger; Clever, Guido H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 41
• Pages of publication: 13750
• a: 23.187 ± 0.007 Å
• b: 73.53 ± 0.02 Å
• c: 23.314 ± 0.007 Å
• α: 90°
• β: 117.719 ± 0.009°
• γ: 90°
• Cell volume: 35187 ± 18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1739
• Residual factor for significantly intense reflections: 0.124
• Weighted residual factors for significantly intense reflections: 0.3429
• Weighted residual factors for all reflections included in the refinement: 0.3811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.429
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No