Information card for entry 4132045

Structure parameters

• Common name: 8a
• Chemical name: [t-Bu2(2-(OCH3)C6H4)P]Pd(syn-3-CH3norborn-2-yl)NH(4-F-2-(OCH3)C6H3)
• Formula: C30 H45 F N O2 P Pd
• Calculated formula: C30 H45 F N O2 P Pd
• SMILES: [C@H]1([C@H]2CC[C@H](C2)[C@@H]1C)[Pd]1(Nc2ccc(cc2OC)F)[O](c2c(cccc2)[P]1(C(C)(C)C)C(C)(C)C)C.[C@@H]1([C@@H]2CC[C@@H](C2)[C@H]1C)[Pd]1(Nc2ccc(cc2OC)F)[O](c2c(cccc2)[P]1(C(C)(C)C)C(C)(C)C)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: 8.2454 ± 0.0007 Å
• b: 16.806 ± 0.0014 Å
• c: 21.3582 ± 0.0018 Å
• α: 90°
• β: 99.868 ± 0.002°
• γ: 90°
• Cell volume: 2915.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No