Information card for entry 4132453

Structure parameters

• Common name: JYW-1-177
• Chemical name: hartwig126
• Formula: C29 H54 P2 Pd
• Calculated formula: C29 H54 P2 Pd
• 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: 9.5521 ± 0.0003 Å
• b: 9.1531 ± 0.0003 Å
• c: 16.1386 ± 0.0005 Å
• α: 90°
• β: 91.007 ± 0.001°
• γ: 90°
• Cell volume: 1410.8 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0563
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.365
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No