Information card for entry 4065385

Structure parameters

• Common name: 14b-1519 [Pd(eta3-CH2CHCH2)(SN-iPr)]CF3SO3 (14b)
• Formula: C15 H24 F3 N2 O3 P Pd S2
• Calculated formula: C15 H24 F3 N2 O3 P Pd S2
• SMILES: [Pd]123([S]=P(Nc4[n]1cccc4)(C(C)C)C(C)C)C[CH]2=[CH2]3.S(=O)(=O)([O-])C(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: 7.8285 ± 0.0002 Å
• b: 9.4411 ± 0.0003 Å
• c: 14.6942 ± 0.0004 Å
• α: 99.916 ± 0.001°
• β: 100.863 ± 0.001°
• γ: 101.879 ± 0.001°
• Cell volume: 1018.27 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0217
• Residual factor for significantly intense reflections: 0.0208
• Weighted residual factors for significantly intense reflections: 0.0546
• Weighted residual factors for all reflections included in the refinement: 0.0551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No