Information card for entry 4514063

Structure parameters

• Common name: hhy3-51
• Formula: C30 H64 Br2 P2 Pd2
• Calculated formula: C30 H64 Br2 P2 Pd2
• Title of publication: Mechanistic Study of the Role of Substrate Steric Effects and Aniline Inhibition on the Bis(trineopentylphosphine)palladium(0)-Catalyzed Arylation of Aniline Derivatives
• Authors of publication: Hu, Huaiyuan; Qu, Fengrui; Gerlach, Deidra L.; Shaughnessy, Kevin H.
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 4
• Pages of publication: 2516
• a: 14.191 ± 0.0005 Å
• b: 14.4097 ± 0.0005 Å
• c: 18.8529 ± 0.0006 Å
• α: 90°
• β: 90.638 ± 0.002°
• γ: 90°
• Cell volume: 3855 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.0796
• 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: Yes
• Has Fobs: No