Information card for entry 4127577

Structure parameters

• Formula: C128 H88 B4 F16 N16 O16 Pd2
• Calculated formula: C128 H88 B4 F16 N16 O16 Pd2
• SMILES: [Pd]123[n]4cc(ccc4)N4C(=O)c5cc6c(C7(C)c8cc9C(=O)N(C(=O)c9cc8C6(CC7)C)c6c[n](ccc6)[Pd]([n]6cc(ccc6)N6C(=O)c7cc8C9(C)c%10c(C(C)(c8cc7C6=O)CC9)cc6C(=O)N(C(=O)c6c%10)c6c[n]1ccc6)([n]1cc(ccc1)N1C(=O)c6cc7C8(CCC(C)(c7cc6C1=O)c1cc6C(=O)N(C(=O)c6cc81)c1c[n]2ccc1)C)[n]1cc(ccc1)N1C(=O)c2cc6C7(CCC(C)(c6cc2C1=O)c1cc2C(=O)N(C(=O)c2cc71)c1c[n]3ccc1)C)cc5C4=O.[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: 15.689 ± 0.003 Å
• b: 17.074 ± 0.003 Å
• c: 17.522 ± 0.004 Å
• α: 112.9 ± 0.03°
• β: 113.54 ± 0.03°
• γ: 90.59 ± 0.03°
• Cell volume: 3887 ± 2 ų
• Cell temperature: 80 ± 2 K
• Ambient diffraction temperature: 80 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0949
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.2478
• Weighted residual factors for all reflections included in the refinement: 0.2626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.6888 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No