Information card for entry 4065185

Structure parameters

• Formula: C48 H45 Br N4 Pd S
• Calculated formula: C48 H45 Br N4 Pd S
• SMILES: [Pd]1(C(=Nc2c(cccc2C)C)C(=C(N1c1c(cccc1C)C)c1c(Sc2ccccc2)cccc1)[N]c1c(cccc1C)C)(Br)C#[N]c1c(cccc1C)C
• 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: 12.8797 ± 0.0015 Å
• b: 15.2802 ± 0.0015 Å
• c: 21.356 ± 0.003 Å
• α: 90°
• β: 95.79 ± 0.02°
• γ: 90°
• Cell volume: 4181.5 ± 0.9 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 6
• 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: 0.0605
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No