Information card for entry 4067085

Structure parameters

• Formula: C21 H17 F3 N6 O Pd
• Calculated formula: C21 H17 F3 N6 O Pd
• SMILES: C12N(C)C=CN1CC(=O)N(c1ccccc1)[Pd]1=2[n]2ccccc2c2cc(C(F)(F)F)nn12
• 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: 7.7528 ± 0.0004 Å
• b: 11.5739 ± 0.0005 Å
• c: 12.441 ± 0.0006 Å
• α: 74.197 ± 0.002°
• β: 89.651 ± 0.002°
• γ: 72.023 ± 0.002°
• Cell volume: 1017.99 ± 0.09 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: 0.0524
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0949
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No