Information card for entry 4070281

Structure parameters

• Common name: [Pd(eta3-2-MeC3H4)(py-2-CH=NC6H4OMe-4)][BPh4]
• Formula: C41 H39 B N2 O Pd
• Calculated formula: C41 H39 B N2 O Pd
• SMILES: [Pd]123([N](=Cc4[n]3cccc4)c3ccc(OC)cc3)C[C]1(=[CH2]2)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Ion Pairing and Allyl Dynamics in a Series of [Pd(η3-allyl)(N,N-chelate)](anion) Salts. On the Influence of the BPh4−Anion
• Authors of publication: Moreno, Aitor; Pregosin, Paul S.; Fuentes, Beatriz; Veiros, Luis F.; Albinati, Alberto; Rizzato, Silvia
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 22
• Pages of publication: 6489
• a: 9.7435 ± 0.0006 Å
• b: 24.0915 ± 0.0015 Å
• c: 14.5385 ± 0.0009 Å
• α: 90°
• β: 96.385 ± 0.001°
• γ: 90°
• Cell volume: 3391.5 ± 0.4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.0655
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No