Information card for entry 4072388

Structure parameters

• Formula: C20 H29 Cl N2 Pd
• Calculated formula: C20 H29 Cl N2 Pd
• SMILES: [Pd]12(Cl)(C[CH]1=[CH]2c1ccccc1)=C1N(C(=C(N1C(C)C)C)C)C(C)C
• Title of publication: Design of Cationic Mixed Phosphine/N-Heterocyclic Carbene Palladium(II) π-Allyl Complexes as Monoligated Phosphine Pd(0) Precatalysts: Synthesis, Structural Studies, Catalysis, and Reactivity
• Authors of publication: Normand, Adrien T.; Stasch, Andreas; Ooi, Li-Ling; Cavell, Kingsley J.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6507
• a: 10.854 ± 0.002 Å
• b: 15.446 ± 0.003 Å
• c: 12.618 ± 0.003 Å
• α: 90°
• β: 107.6 ± 0.03°
• γ: 90°
• Cell volume: 2016.4 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0306
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0607
• Weighted residual factors for all reflections included in the refinement: 0.0628
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No