Information card for entry 4075455

Structure parameters

• Common name: [Pd(PCP-bipol)(CF3COO)].2(Et2O)
• Formula: C40 H41 F3 N2 O8 P2 Pd
• Calculated formula: C40 H41 F3 N2 O8 P2 Pd
• SMILES: [Pd]12([P]3(Oc4c(cccc4)c4c(O3)cccc4)Nc3c2c(N[P]21Oc1c(cccc1)c1c(O2)cccc1)ccc3)OC(=O)C(F)(F)F.CCOCC.CCOCC
• Title of publication: A Modular Approach to Achiral and Chiral Nickel(II), Palladium(II), and Platinum(II) PCP Pincer Complexes Based on Diaminobenzenes
• Authors of publication: Benito-Garagorri, David; Bocokić, Vladica; Mereiter, Kurt; Kirchner, Karl
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 16
• Pages of publication: 3817
• a: 13.6286 ± 0.0012 Å
• b: 15.5379 ± 0.0014 Å
• c: 18.6978 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3959.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0467
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0947
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No