Information card for entry 4067903

Structure parameters

• Formula: C25 H36 Br F4 N P2 Pd
• Calculated formula: C25 H36 Br F4 N P2 Pd
• SMILES: [Pd](Br)([P](CC)(CC)CC)([P](CC)(CC)CC)c1c(F)c(F)c(c(F)c1F)/C=C/c1ccncc1
• Title of publication: Palladium-Catalyzed Cross-Coupling Reactions with Fluorinated Substrates: Mechanistic Insights into the Undesired Hydrodehalogenation of Aryl Halides
• Authors of publication: Orbach, Meital; Choudhury, Joyanta; Lahav, Michal; Zenkina, Olena V.; Diskin-Posner, Yael; Leitus, Gregory; Iron, Mark A.; van der Boom, Milko E.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 4
• Pages of publication: 1271
• a: 15.967 ± 0.003 Å
• b: 13.233 ± 0.003 Å
• c: 13.854 ± 0.003 Å
• α: 90°
• β: 102.6 ± 0.03°
• γ: 90°
• Cell volume: 2856.7 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No