Information card for entry 4080592

Structure parameters

• Formula: C28 H29 B F4 N2 Pd S
• Calculated formula: C28 H29 B F4 N2 Pd S
• SMILES: [Pd]123(=C4N(C=CN4[C@H](c4ccccc4)[S]3c3ccccc3)c3c(C)cc(C)cc3C)C[CH]1=[CH2]2.[B](F)(F)(F)[F-]
• Title of publication: N-Heterocyclic Carbene C,S Palladium(II) π-Allyl Complexes: Synthesis, Characterization, and Catalytic Application In Allylic Amination Reactions
• Authors of publication: Krishnan, Deepa; Wu, Meiyi; Chiang, Minyi; Li, Yongxin; Leung, Pak-Hing; Pullarkat, Sumod A.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 8
• Pages of publication: 2389
• a: 8.3349 ± 0.0012 Å
• b: 17.001 ± 0.002 Å
• c: 18.996 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2691.8 ± 0.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0866
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for significantly intense reflections: 0.149
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.137
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No