Information card for entry 4070005

Structure parameters

• Formula: C27 H30 F6 N3 P Pd
• Calculated formula: C27 H30 F6 N3 P Pd
• Title of publication: Rigid, Sterically Diverse N-Heterocyclic Carbene-Pyridine Chelates: Synthesis, Mild Palladation, and Palladium-Catalyzed Allylic Substitution
• Authors of publication: Chianese, Anthony R.; Bremer, Paul T.; Wong, Christina; Reynes, Rae Julienne
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5244
• a: 12.72549 ± 0.00014 Å
• b: 11.57413 ± 0.00014 Å
• c: 18.6407 ± 0.0002 Å
• α: 90°
• β: 102.906 ± 0.0011°
• γ: 90°
• Cell volume: 2676.16 ± 0.05 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• 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: 0.0358
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for all reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0737
• Goodness-of-fit parameter for all reflections included in the refinement: 0.974
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No