Information card for entry 4075209

Structure parameters

• Formula: C17 H11 F3 N2 O5 Pd S
• Calculated formula: C17 H11 F3 N2 O5 Pd S
• SMILES: c1cccc2[n]1[Pd]1(c3c(cccc3Oc3cccc[n]13)O2)OS(=O)(=O)C(F)(F)F
• Title of publication: Palladium Pincer Complexes with Reduced Bond Angle Strain: Efficient Catalysts for the Heck Reaction
• Authors of publication: Yoon, Myeong Sik; Ryu, Dowook; Kim, Jeongryul; Ahn, Kyo Han
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 10
• Pages of publication: 2409
• a: 24.04 ± 0.008 Å
• b: 7.67 ± 0.002 Å
• c: 11.429 ± 0.004 Å
• α: 90°
• β: 118.387 ± 0.006°
• γ: 90°
• Cell volume: 1854 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.0678
• Residual factor for significantly intense reflections: 0.0476
• Weighted residual factors for significantly intense reflections: 0.1385
• Weighted residual factors for all reflections included in the refinement: 0.1499
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No