Information card for entry 4132454

Structure parameters

• Common name: jyw-296
• Chemical name: hartwig151
• Formula: C55 H101 B F4 O P4 Pd2
• Calculated formula: C55 H101 B F4 O P4 Pd2
• SMILES: C1(=O)[Pd]23([P](C4CCCCC4)(C4CCCCC4)CCC[P]2(C2CCCCC2)C2CCCCC2)[Pd]21([P](C1CCCCC1)(C1CCCCC1)CCC[P]2(C1CCCCC1)C1CCCCC1)[H]3.[B](F)(F)(F)[F-]
• Title of publication: Mechanistic Studies of Palladium-Catalyzed Aminocarbonylation of Aryl Chlorides with Carbon Monoxide and Ammonia.
• Authors of publication: Wang, Justin Y.; Strom, Alexandra E.; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 25
• Pages of publication: 7979 - 7993
• a: 10.7443 ± 0.0005 Å
• b: 21.9962 ± 0.0011 Å
• c: 25.3867 ± 0.0012 Å
• α: 90°
• β: 95.498 ± 0.003°
• γ: 90°
• Cell volume: 5972.1 ± 0.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1513
• Residual factor for significantly intense reflections: 0.1133
• Weighted residual factors for significantly intense reflections: 0.266
• Weighted residual factors for all reflections included in the refinement: 0.2888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No