Information card for entry 7111027

Structure parameters

• Formula: C17 H17 F6 N O2 Pd
• Calculated formula: C17 H17 F6 N O2 Pd
• SMILES: [Pd]12(c3c(C(=[N]1CCCC)C)cccc3)OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F
• Title of publication: Cyclopalladated imine catalysts in Heck arylation: search for the catalytic species
• Authors of publication: Nowotny, Mathias; Hanefeld, Ulf; Koningsveld, Henk van; Maschmeyer, Thomas
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 19
• Pages of publication: 1877
• a: 8.314 ± 0.006 Å
• b: 9.565 ± 0.005 Å
• c: 12.293 ± 0.004 Å
• α: 77.57 ± 0.07°
• β: 87.72 ± 0.04°
• γ: 79.55 ± 0.14°
• Cell volume: 938.8 ± 1 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.037
• Weighted residual factors for all reflections included in the refinement: 0.037
• Goodness-of-fit parameter for all reflections: 2.651
• Goodness-of-fit parameter for all reflections included in the refinement: 2.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No