Information card for entry 4065389

Structure parameters

• Common name: 18-1540 [Pd(eta3-CH2CMeCH2)(kappa1(N)-ON-Ph)Cl].1/2CH2Cl2 (18)
• Formula: C43 H46 Cl4 N4 O2 P2 Pd2
• Calculated formula: C43 H46 Cl4 N4 O2 P2 Pd2
• SMILES: [Pd]12(Cl)([n]3c(NP(=O)(c4ccccc4)c4ccccc4)cccc3)[CH2]=[C]1(C2)C.C(Cl)Cl
• 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: 9.8199 ± 0.0008 Å
• b: 14.6422 ± 0.0012 Å
• c: 31.073 ± 0.003 Å
• α: 90°
• β: 96.241 ± 0.003°
• γ: 90°
• Cell volume: 4441.4 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0197
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0523
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No