Information card for entry 7116784

Structure parameters

• Chemical name: 3.PF6
• Formula: C14 H15 F6 N4 O P Pd
• Calculated formula: C14 H15 F6 N4 O P Pd
• Title of publication: sigma-Alkenyl endo-palladacycle formation via regiospecific functionalisation of an unreactive NHC-tethered C(sp2)-H bond
• Authors of publication: Michael R. Chapman; Christopher M. Pask; Alireza Ariafard; Charlotte E. Willans
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 5513
• a: 12.097 ± 0.003 Å
• b: 6.8619 ± 0.0013 Å
• c: 21.461 ± 0.003 Å
• α: 90°
• β: 91.882 ± 0.017°
• γ: 90°
• Cell volume: 1780.5 ± 0.6 ų
• Cell temperature: 100.2 ± 0.7 K
• Ambient diffraction temperature: 100.2 ± 0.7 K
• Number of distinct elements: 7
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.1697
• Residual factor for significantly intense reflections: 0.1449
• Weighted residual factors for significantly intense reflections: 0.3606
• Weighted residual factors for all reflections included in the refinement: 0.3755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No