Information card for entry 4127573

Structure parameters

• Formula: C160 H104 B4 F16 N16 O16 Pd2
• Calculated formula: C160 H104 B4 F16 N16 O16 Pd2
• SMILES: [Pd]123[n]4c5ccc(cc5ccc4)N4C(=O)c5cc6C7(CCC(C)(c6cc5C4=O)c4cc5C(=O)N(C(=O)c5cc74)c4ccc5c(ccc[n]5[Pd]([n]5c6ccc(cc6ccc5)N5C(=O)c6cc7C8(C)CCC(C)(c9cc%10C(=O)N(C(=O)c%10cc89)c8ccc9c(c8)ccc[n]19)c7cc6C5=O)([n]1c5ccc(cc5ccc1)N1C(=O)c5cc6C7(CCC(C)(c6cc5C1=O)c1cc5C(=O)N(C(=O)c5cc71)c1ccc5c(ccc[n]25)c1)C)[n]1c2ccc(cc2ccc1)N1C(=O)c2cc5C6(CCC(C)(c5cc2C1=O)c1cc2C(=O)N(C(=O)c2cc61)c1ccc2c(ccc[n]32)c1)C)c4)C.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Pd(II) Coordination Sphere Engineering: Pyridine Cages, Quinoline Bowls, and Heteroleptic Pills Binding One or Two Fullerenes.
• Authors of publication: Chen, Bin; Holstein, Julian J.; Horiuchi, Shinnosuke; Hiller, Wolf G.; Clever, Guido H.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 22
• Pages of publication: 8907 - 8913
• a: 16.884 ± 0.003 Å
• b: 19.386 ± 0.004 Å
• c: 32.974 ± 0.007 Å
• α: 90°
• β: 103.27 ± 0.03°
• γ: 90°
• Cell volume: 10505 ± 4 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 7
• 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: 0.0947
• Residual factor for significantly intense reflections: 0.0791
• Weighted residual factors for significantly intense reflections: 0.2484
• Weighted residual factors for all reflections included in the refinement: 0.2696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.6888 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No