Information card for entry 4065181

Structure parameters

• Formula: C48 H38 Br N O2 P2 Pd S
• Calculated formula: C48 H38 Br N O2 P2 Pd S
• SMILES: [Pd](Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(Sc2ccc(N(=O)=O)cc2)cccc1
• 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: 12.962 ± 0.0014 Å
• b: 14.5561 ± 0.0014 Å
• c: 21.838 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4120.3 ± 0.7 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.041
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No