Information card for entry 4120389

Structure parameters

• Formula: C45.5 H59 N2 O3 P Pd
• Calculated formula: C45.5 H59 N2 O3 P Pd
• 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: 16.574 ± 0.002 Å
• b: 16.933 ± 0.002 Å
• c: 17.319 ± 0.002 Å
• α: 109.424 ± 0.002°
• β: 93.059 ± 0.003°
• γ: 116.144 ± 0.002°
• Cell volume: 3998.6 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0563
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No