Information card for entry 4120390

Structure parameters

• Formula: C65 H84 Cl2 O6 P2 Pd2
• Calculated formula: C65 H84 Cl2 O6 P2 Pd2
• Title of publication: Suzuki-Miyaura Cross-Coupling of Unprotected, Nitrogen-Rich Heterocycles: Substrate Scope and Mechanistic Investigation
• Authors of publication: M. Alexander Düfert; Kelvin L. Billingsley; Stephen L. Buchwald
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12877 - 12885
• a: 21.2344 ± 0.0015 Å
• b: 12.7861 ± 0.0009 Å
• c: 22.3397 ± 0.0015 Å
• α: 90°
• β: 94.007 ± 0.001°
• γ: 90°
• Cell volume: 6050.5 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0294
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No