Information card for entry 7002055

Structure parameters

• Formula: C32 H30 F12 N10 P2 Pd
• Calculated formula: C32 H30 F12 N10 P2 Pd
• SMILES: [Pd]12(=C3N(C=CN3Cc3ccccc3)c3[n]1cccn3)([n]1c(N3C=2N(C=C3)Cc2ccccc2)nccc1)[N]#CC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].N#CC
• Title of publication: Synthesis of tetra- and pentacoordinate palladium complexes of functionalized N-heterocyclic carbenes and a comparative study of their catalytic activities
• Authors of publication: Zhang, Xiaoming; Xia, Qinqin; Chen, Wanzhi
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 35
• Pages of publication: 7045
• a: 13.282 ± 0.0013 Å
• b: 13.326 ± 0.0013 Å
• c: 13.403 ± 0.0015 Å
• α: 67.829 ± 0.001°
• β: 65.292 ± 0.002°
• γ: 72.364 ± 0.001°
• Cell volume: 1965.8 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0658
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.1297
• Weighted residual factors for all reflections included in the refinement: 0.1486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No