Information card for entry 4065188

Structure parameters

• Formula: C49 H42 F3 N2 O3 P Pd S2
• Calculated formula: C49 H42 F3 N2 O3 P Pd S2
• SMILES: [Pd]1(C(=Nc2c(cccc2C)C)c2c([S]1c1ccccc1)cccc2)([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[N]c1c(cccc1C)C.C(S(=O)(=O)[O-])(F)(F)F
• Title of publication: Palladated Oligophenylene Thioethers: Synthesis and Reactivity toward Isocyanides, Carbon Monoxide, and Alkynes
• Authors of publication: Vicente, José; Abad, José Antonio; López-Nicolás, Rosa-María; Jones, Peter G.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 18
• Pages of publication: 4983
• a: 14.6913 ± 0.0011 Å
• b: 10.4189 ± 0.0008 Å
• c: 29.827 ± 0.002 Å
• α: 90°
• β: 103.535 ± 0.004°
• γ: 90°
• Cell volume: 4438.7 ± 0.6 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No