Information card for entry 4065187

Structure parameters

• Formula: C49 H45 F3 N4 O3 Pd S2
• Calculated formula: C49 H45 F3 N4 O3 Pd S2
• SMILES: [Pd]1(C(=Nc2c(cccc2C)C)C(C(=[N]1c1c(cccc1C)C)c1c(Sc2ccccc2)cccc1)=Nc1c(cccc1C)C)(C#[N]c1c(cccc1C)C)OS(=O)(=O)C(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: 11.7151 ± 0.0006 Å
• b: 12.2861 ± 0.0008 Å
• c: 16.9683 ± 0.0011 Å
• α: 104.251 ± 0.004°
• β: 91.167 ± 0.004°
• γ: 108.462 ± 0.004°
• Cell volume: 2232.4 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No