Information card for entry 7116785

Structure parameters

• Chemical name: 3.SbF6
• Formula: C14 H15 F6 N4 O Pd Sb
• Calculated formula: C14 H15 F6 N4 O Pd Sb
• SMILES: [Pd]12(=C3N(CC=C2)C=CN3c2[n]1ccc(OC)c2)[N]#CC.[Sb](F)(F)(F)(F)(F)[F-]
• 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: 13.0668 ± 0.0011 Å
• b: 6.8152 ± 0.0004 Å
• c: 21.0073 ± 0.0018 Å
• α: 90°
• β: 90.568 ± 0.008°
• γ: 90°
• Cell volume: 1870.7 ± 0.3 ų
• Cell temperature: 119.99 ± 0.18 K
• Ambient diffraction temperature: 119.99 ± 0.18 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1393
• Residual factor for significantly intense reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.3056
• Weighted residual factors for all reflections included in the refinement: 0.3264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No