Information card for entry 4078859

Structure parameters

• Formula: C38 H48 Br2 N4 Pd
• Calculated formula: C38 H48 Br2 N4 Pd
• SMILES: [Pd](Br)(Br)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(N(C(=C1)C)C)c1ccccc1
• 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: 10.359 ± 0.003 Å
• b: 12.225 ± 0.003 Å
• c: 14.926 ± 0.004 Å
• α: 83.575 ± 0.005°
• β: 81.529 ± 0.005°
• γ: 83.534 ± 0.005°
• Cell volume: 1848.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1061
• Residual factor for significantly intense reflections: 0.0519
• Weighted residual factors for significantly intense reflections: 0.1111
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No