Information card for entry 4071763

Structure parameters

• Formula: C43 H44 F12 N12 O P2 Pd
• Calculated formula: C43 H44 F12 N12 O P2 Pd
• SMILES: [Pd]12([n]3c(CN4C=1N(C=C4)c1nc4nc(cc(c4cc1)C)C)cccc3)[n]1c(CN3C=2N(C=C3)c2nc3nc(cc(c3cc2)C)C)cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N(C=O)(C)C.N#CC
• Title of publication: Facile and Efficient Olefination of Aryl Halides Catalyzed by a Palladium Complex Containing a Heteroarene-Functionalized N-Heterocyclic Carbene
• Authors of publication: Zhang, Xiaoming; Xi, Zhenxing; Liu, Ailing; Chen, Wanzhi
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 17
• Pages of publication: 4401
• a: 8.4236 ± 0.0009 Å
• b: 12.5375 ± 0.0013 Å
• c: 46.354 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4895.5 ± 0.8 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.088
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.124
• Weighted residual factors for all reflections included in the refinement: 0.1338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No