Information card for entry 4065382

Structure parameters

• Common name: 8b-1542 [Pd(eta3-CHPhCHCH2)(PN-iPr)]SbF6 (8b)
• Formula: C20 H28 F6 N2 P Pd Sb
• Calculated formula: C20 H28 F6 N2 P Pd Sb
• SMILES: [Pd]123([P](Nc4[n]1cccc4)(C(C)C)C(C)C)[CH](=[CH]2C3)c1ccccc1.[Sb](F)(F)(F)(F)([F-])F
• Title of publication: Synthesis, Structure, Ligand Dynamics, and Catalytic Activity of Cationic [Pd(η3-allyl)(κ2(E,N)-EN-chelate)]+(E = P, O, S, Se) Complexes
• Authors of publication: Bichler, Bernhard; Veiros, Luis F.; Öztopcu, Özgür; Puchberger, Michael; Mereiter, Kurt; Matsubara, Kouki; Kirchner, Karl A.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 21
• Pages of publication: 5928
• a: 9.1626 ± 0.0001 Å
• b: 18.7195 ± 0.0002 Å
• c: 14.8752 ± 0.0002 Å
• α: 90°
• β: 96.256 ± 0.001°
• γ: 90°
• Cell volume: 2536.19 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No