Information card for entry 4072386

Structure parameters

• Common name: kjc0701
• Formula: C33 H60 B F4 N2 P Pd
• Calculated formula: C33 H60 B F4 N2 P Pd
• SMILES: C1(N(C(=C(C)N1C(C)C)C)C(C)C)=[Pd]12(C[C]1(=[CH2]2)C)[P](C1CCCCC1)(C1CCCCC1)C1CCCCC1.[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: 15.22 ± 0.0003 Å
• b: 12.327 ± 0.0003 Å
• c: 19.148 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3592.49 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1289
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No