Information card for entry 4078857

Structure parameters

• Formula: C23 H26 Br2 Cl2 N4 Pd
• Calculated formula: C23 H26 Br2 Cl2 N4 Pd
• SMILES: [Pd](Br)(Br)(=C1N(N(C(=C1)C)C)c1ccccc1)=C1N(N(C(=C1)C)C)c1ccccc1.C(Cl)Cl
• 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: 10.1973 ± 0.001 Å
• b: 15.7552 ± 0.0016 Å
• c: 16.6958 ± 0.0017 Å
• α: 90°
• β: 103.881 ± 0.002°
• γ: 90°
• Cell volume: 2604 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0626
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No