Information card for entry 7003922

Structure parameters

• Formula: C24 H31 F12 N9 P2 Pd
• Calculated formula: C24 H31 F12 N9 P2 Pd
• SMILES: [Pd]12(=C3N(C=CN3CCCC)c3nccc[n]13)([n]1c(nccc1)N1C=2N(C=C1)CCCC)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Synthesis, structural characterization, and catalytic behaviour in Heck coupling of palladium(ii) complexes containing pyrimidine-functionalized N-heterocyclic carbenes
• Authors of publication: Ye, Jiansheng; Chen, Wanzhi; Wang, Daqi
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 30
• Pages of publication: 4015 - 4022
• a: 9.4669 ± 0.001 Å
• b: 24.487 ± 0.002 Å
• c: 14.7736 ± 0.0016 Å
• α: 90°
• β: 101.008 ± 0.002°
• γ: 90°
• Cell volume: 3361.7 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0895
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1547
• Weighted residual factors for all reflections included in the refinement: 0.1787
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No