Information card for entry 4065388

Structure parameters

• Common name: 17b-1503 [Pd(eta3-CH2CHCH2)(SeN-iPr)]CF3SO3 (17b)
• Formula: C15 H24 F3 N2 O3 P Pd S Se
• Calculated formula: C15 H24 F3 N2 O3 P Pd S Se
• SMILES: [Pd]123([Se]=P(Nc4[n]1cccc4)(C(C)C)C(C)C)[CH2]=[CH]2C3.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: 7.8109 ± 0.0006 Å
• b: 9.5088 ± 0.0007 Å
• c: 14.7131 ± 0.001 Å
• α: 99.423 ± 0.003°
• β: 100.778 ± 0.002°
• γ: 101.874 ± 0.003°
• Cell volume: 1027.03 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0178
• Residual factor for significantly intense reflections: 0.0175
• Weighted residual factors for significantly intense reflections: 0.045
• Weighted residual factors for all reflections included in the refinement: 0.0451
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No