Information card for entry 4080478

Structure parameters

• Formula: C30 H36 F3 N3 O4 Pd S
• Calculated formula: C30 H36 F3 N3 O4 Pd S
• SMILES: [Pd]12(C(=C(c3c(cccc3)CCC(=[O]1)N)c1ccccc1)c1ccccc1)[N](C)(C)CC[N]2(C)C.C(S(=O)(=O)[O-])(F)(F)F
• Title of publication: Synthesis and Reactivity of Ortho-Palladated 3-Phenylpropanamides. Insertion of CO, XyNC, and Alkynes into the Pd‒C Bond. Synthesis of Seven- and Nine-Membered Palladacycles and Benzazepine- and Benzazonine-Based Heterocycles
• Authors of publication: Frutos-Pedreño, Roberto; González-Herrero, Pablo; Vicente, José; Jones, Peter G.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1892
• a: 25.0366 ± 0.0005 Å
• b: 9.8044 ± 0.0002 Å
• c: 25.8625 ± 0.0005 Å
• α: 90°
• β: 97.947 ± 0.002°
• γ: 90°
• Cell volume: 6287.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for significantly intense reflections: 0.0521
• Weighted residual factors for all reflections included in the refinement: 0.0536
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No