Information card for entry 1554749

Structure parameters

• Formula: C152 H120 B4 F16 N8 Pd2
• Calculated formula: C152 H120 B4 F16 N8 Pd2
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c1ccc2c[n]1[Pd]13[n]4cc(c5ccc(cc5)c5c6CCc7c(c8ccc(c9ccc[n](c9)[Pd]([n]9cccc(c9)c9ccc(c%10c%11CCc%12c(c%13ccc2cc%13)cc(cc%12)CCc(cc%11)c%10)cc9)([n]2cccc(c2)c2ccc(c9c%10CCc%11c(c%12ccc(c%13ccc[n]3c%13)cc%12)cc(cc%11)CCc(cc%10)c9)cc2)[n]2cccc(c2)c2ccc(cc2)c2cc3ccc2CCc2ccc(cc2c2ccc(c9ccc[n]1c9)cc2)CC3)cc8)cc(cc7)CCc(cc6)c5)ccc4.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Chiral self-sorting behaviour of [2.2]paracyclophane-based bis(pyridine) ligands
• Authors of publication: Anhäuser, J.; Puttreddy, R.; Lorenz, Y.; Schneider, A.; Engeser, M.; Rissanen, K.; Lützen, A.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 1226
• a: 32.9899 ± 0.0005 Å
• b: 32.9899 ± 0.0005 Å
• c: 14.3593 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15627.7 ± 0.5 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 94
• Hermann-Mauguin space group symbol: P 42 21 2
• Hall space group symbol: P 4n 2n
• Residual factor for all reflections: 0.0997
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2445
• Weighted residual factors for all reflections included in the refinement: 0.2598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No