Information card for entry 4067086

Structure parameters

• Formula: C27 H21 F3 N6 O Pd
• Calculated formula: C27 H21 F3 N6 O Pd
• SMILES: C12N(C=CN1CC(=O)N(c1ccccc1)[Pd]1=2[n]2ccccc2c2cc(C(F)(F)F)nn12)Cc1ccccc1
• Title of publication: A Heteroleptic Palladium(II) Complex Containing a Bidentate Carbene/Amido Ligand and 3-(Trifluoromethyl)-5-(2-pyridyl)pyrazolate: Fast Catalyst Activation in the Heck Coupling Reaction
• Authors of publication: Sie, Ming-Han; Hsieh, Yuan-Hsin; Tsai, Yi-Hua; Wu, Jia-Rong; Chen, Shih-Jung; Kumar, P. Vijaya; Lii, Jenn-Huei; Lee, Hon Man
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 23
• Pages of publication: 6473
• a: 12.7589 ± 0.0002 Å
• b: 14.0925 ± 0.0002 Å
• c: 14.1825 ± 0.0003 Å
• α: 92.171 ± 0.001°
• β: 95.885 ± 0.001°
• γ: 103.868 ± 0.001°
• Cell volume: 2457.54 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No