Information card for entry 4102802

Structure parameters

• Formula: C54 H85 Br N O P2 Pd
• Calculated formula: C54 H85 Br N O P2 Pd
• Title of publication: Investigation of the Mechanism of C(sp3)-H Bond Cleavage in Pd(0)-Catalyzed Intramolecular Alkane Arylation Adjacent to Amides and Sulfonamides
• Authors of publication: Sophie Rousseaux; Serge I. Gorelsky; Benjamin K. W. Chung; Keith Fagnou
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10692 - 10705
• a: 10.122 ± 0.003 Å
• b: 21.299 ± 0.006 Å
• c: 24.651 ± 0.006 Å
• α: 90°
• β: 98.052 ± 0.004°
• γ: 90°
• Cell volume: 5262 ± 3 ų
• Cell temperature: 202 ± 2 K
• Ambient diffraction temperature: 202 ± 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: 0.1093
• Residual factor for significantly intense reflections: 0.0528
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1445
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No