Information card for entry 4514064

Structure parameters

• Formula: C48 H88 Br2 Cl4 P2 Pd2
• Calculated formula: C48.0014 H88.0028 Br2 Cl4.0028 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: 9.5914 ± 0.0003 Å
• b: 12.2401 ± 0.0003 Å
• c: 13.6152 ± 0.0004 Å
• α: 114.515 ± 0.001°
• β: 94.093 ± 0.001°
• γ: 92.143 ± 0.001°
• Cell volume: 1446.66 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0581
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No