Information card for entry 4078856

Structure parameters

• Formula: C17 H19 Br2 Cl2 N3 Pd
• Calculated formula: C17 H19 Br2 Cl2 N3 Pd
• SMILES: [Pd](Br)(Br)([n]1ccccc1)=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: 9.2378 ± 0.0008 Å
• b: 17.1028 ± 0.0015 Å
• c: 13.657 ± 0.0012 Å
• α: 90°
• β: 108.269 ± 0.001°
• γ: 90°
• Cell volume: 2048.9 ± 0.3 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: 0.0276
• Residual factor for significantly intense reflections: 0.0225
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No