Information card for entry 1503785

Structure parameters

• Formula: C38 H32 F6 N4 O9 Pd S2
• Calculated formula: C38 H32 F6 N4 O8.8 Pd S2
• SMILES: [Pd]1([OH2])([OH2])=C2N(c3c(N2c2ccc4ccccc4c2c2c4ccccc4ccc2N2C=1N(c1c2cccc1)C)cccc3)C.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O
• Title of publication: Catalytic enantioselective arylation of N-tosylarylimines with arylboronic acids using C2-symmetric cationic N-heterocyclic carbene Pd(2+) diaquo complexes.
• Authors of publication: Ma, Guang-Ning; Zhang, Tao; Shi, Min
• Journal of publication: Organic letters
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 875 - 878
• a: 8.9946 ± 0.0005 Å
• b: 19.779 ± 0.001 Å
• c: 22.9368 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4080.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0806
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.873
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No