Information card for entry 4065186

Structure parameters

• Formula: C49 H47 Br N4 O Pd S
• Calculated formula: C49 H47 Br N4 O Pd S
• SMILES: [Pd]1(C(=Nc2c(cccc2C)C)C(C(=[N]1c1c(cccc1C)C)c1c(Sc2ccc(OC)cc2)cccc1)=Nc1c(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: 13.2572 ± 0.0014 Å
• b: 14.1029 ± 0.0014 Å
• c: 14.1107 ± 0.0014 Å
• α: 112.513 ± 0.004°
• β: 115.224 ± 0.004°
• γ: 91.839 ± 0.004°
• Cell volume: 2143.7 ± 0.4 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: 0.0591
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0634
• Weighted residual factors for all reflections included in the refinement: 0.0686
• Goodness-of-fit parameter for all reflections included in the refinement: 0.898
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No