Information card for entry 4087826

Structure parameters

• Formula: C47 H64 Br O2 P Pd S
• Calculated formula: C47 H64 Br O2 P Pd S
• Title of publication: In-Depth Assessment of the Palladium-Catalyzed Fluorination of Five-Membered Heteroaryl Bromides.
• Authors of publication: Milner, Phillip J.; Yang, Yang; Buchwald, Stephen L.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 19
• Pages of publication: 4775 - 4780
• a: 11.461 ± 0.0003 Å
• b: 13.5662 ± 0.0003 Å
• c: 15.6083 ± 0.0004 Å
• α: 66.5161 ± 0.0012°
• β: 89.9625 ± 0.0013°
• γ: 74.4572 ± 0.0012°
• Cell volume: 2128.89 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0288
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No