Information card for entry 4070003

Structure parameters

• Formula: C43 H54 Cl2 F6 N3 P Pd
• Calculated formula: C43 H54 Cl2 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: 12.2658 ± 0.0003 Å
• b: 13.8422 ± 0.0004 Å
• c: 14.8718 ± 0.0003 Å
• α: 77.94 ± 0.002°
• β: 71.658 ± 0.002°
• γ: 64.584 ± 0.003°
• Cell volume: 2156.72 ± 0.11 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0736
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections: 0.1897
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.1897
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0128
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No