Information card for entry 4078852

Structure parameters

• Formula: C47 H42 B Cl F4 N2 P2 Pd
• Calculated formula: C47 H42 B Cl F4 N2 P2 Pd
• SMILES: [Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)=C1N(N(C(=C1)C)C)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Pyrazolin-5-ylidene Palladium(II) Complexes: Synthesis, Characterization, and Application in the Direct Arylation of Pentafluorobenzene
• Authors of publication: Bernhammer, Jan C.; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 14
• Pages of publication: 5121
• a: 12.7835 ± 0.0006 Å
• b: 19.6275 ± 0.0008 Å
• c: 17.6761 ± 0.0008 Å
• α: 90°
• β: 102.418 ± 0.001°
• γ: 90°
• Cell volume: 4331.3 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No