Information card for entry 4078855

Structure parameters

• Formula: C30.5 H30 Br2 Cl3 N2 P Pd
• Calculated formula: C30.5 H30 Br2 Cl3 N2 P Pd
• 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: 12.8293 ± 0.0017 Å
• b: 14.4879 ± 0.0019 Å
• c: 17.675 ± 0.002 Å
• α: 90°
• β: 101.964 ± 0.002°
• γ: 90°
• Cell volume: 3213.9 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0806
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.154
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No