Information card for entry 4088586

Structure parameters

• Formula: C49 H42 B F15 N2 Pd
• Calculated formula: C49 H42 B F15 N2 Pd
• SMILES: [Pd]1234(=C5N(C([B](c6c(F)c(F)c(F)c(F)c6F)(c6c(F)c(F)c(F)c(F)c6F)c6c(F)c(F)c(F)c(F)c6F)=CN5c5c(cccc5C(C)C)C(C)C)[c]51[c]4(cccc5C(C)C)C(C)C)[CH2]=[C]2(C3)C
• Title of publication: Palladium(II) Complexes with Anionic N-Heterocyclic Carbene‒Borate Ligands as Catalysts for the Amination of Aryl Halides
• Authors of publication: Winkler, Andrea; Brandhorst, Kai; Freytag, Matthias; Jones, Peter G.; Tamm, Matthias
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 8
• Pages of publication: 1160
• a: 12.5426 ± 0.0002 Å
• b: 16.2308 ± 0.0002 Å
• c: 22.8614 ± 0.0003 Å
• α: 90°
• β: 102.895 ± 0.002°
• γ: 90°
• Cell volume: 4536.67 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0372
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.093
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No