Information card for entry 4029720

Structure parameters

• Formula: C89.5 H89 Cl2 N2 Pd
• Calculated formula: C89.5 H89 Cl2 N2 Pd
• Title of publication: Extending the utility of [Pd(NHC)(cinnamyl)Cl] precatalysts: Direct arylation of heterocycles.
• Authors of publication: Martin, Anthony R.; Chartoire, Anthony; Slawin, Alexandra M. Z.; Nolan, Steven P.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2012
• Journal volume: 8
• Pages of publication: 1637 - 1643
• a: 13.8017 ± 0.0007 Å
• b: 17.0279 ± 0.0009 Å
• c: 18.9988 ± 0.0014 Å
• α: 89.971 ± 0.007°
• β: 80.984 ± 0.007°
• γ: 70.15 ± 0.008°
• Cell volume: 4141.1 ± 0.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.2577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No