Information card for entry 4072387

Structure parameters

• Formula: C21 H42 B F4 N2 P Pd
• Calculated formula: C21 H42 B F4 N2 P Pd
• SMILES: [Pd]12([C](=[CH2]1)(C2)C)([P](CC)(CC)CC)=C1N(C(=C(N1C(C)C)C)C)C(C)C.[B](F)(F)(F)[F-]
• 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: 8.1831 ± 0.0002 Å
• b: 16.9422 ± 0.0005 Å
• c: 18.5709 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2574.66 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.088
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections: 0.1556
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.8947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No