Information card for entry 4132044

Structure parameters

• Common name: 8b
• Chemical name: [(1-Ad)2(2-(OCH3)C6H4)P]Pd(syn-3-CH3norborn-2-yl)NH(4-F-2-(OCH3)C6H3)
• Formula: C42 H57 F N O2 P Pd
• Calculated formula: C42 H57 F N O2 P Pd
• SMILES: [C@H]1([C@@H]([C@H]2CC[C@@H]1C2)C)[Pd]1(Nc2ccc(cc2OC)F)[O](c2c(cccc2)[P]1(C12CC3CC(CC(C1)C3)C2)C12CC3CC(CC(C1)C3)C2)C.[C@@H]1([C@H]([C@@H]2CC[C@H]1C2)C)[Pd]1(Nc2ccc(cc2OC)F)[O](c2c(cccc2)[P]1(C12CC3CC(CC(C1)C3)C2)C12CC3CC(CC(C1)C3)C2)C
• Title of publication: Reductive Elimination from Phosphine-Ligated Alkylpalladium(II) Amido Complexes To Form sp³ Carbon-Nitrogen Bonds.
• Authors of publication: Peacock, D. Matthew; Jiang, Quan; Hanley, Patrick S.; Cundari, Thomas R.; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 14
• Pages of publication: 4893 - 4904
• a: 10.566 ± 0.0007 Å
• b: 12.3759 ± 0.0009 Å
• c: 14.7842 ± 0.001 Å
• α: 107.368 ± 0.003°
• β: 101.454 ± 0.003°
• γ: 94.717 ± 0.004°
• Cell volume: 1787.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0336
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections included in the refinement: 0.0687
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No