Information card for entry 4075452

Structure parameters

• Common name: [PdCl(CF3-PCP-Ph)].CH3CN
• Formula: C33 H27 Cl F3 N3 P2 Pd
• Calculated formula: C33 H27 Cl F3 N3 P2 Pd
• SMILES: [Pd]12(Cl)[P](Nc3c2c(N[P]1(c1ccccc1)c1ccccc1)cc(c3)C(F)(F)F)(c1ccccc1)c1ccccc1.N#CC
• 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: 11.1604 ± 0.0005 Å
• b: 19.9505 ± 0.0009 Å
• c: 13.6931 ± 0.0006 Å
• α: 90°
• β: 94.624 ± 0.001°
• γ: 90°
• Cell volume: 3038.9 ± 0.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0213
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections included in the refinement: 0.0533
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No