Information card for entry 2214578

Structure parameters

• Chemical name: <i>trans</i>-Bromido[4,5-difluoro-2-(trifluoromethylsulfonyloxy)phenyl- κ<i>C</i>^1^)bis(triphenylphosphine-κ<i>P</i>)palladium(II)
• Formula: C43 H32 Br F5 O3 P2 Pd S
• Calculated formula: C43 H32 Br F5 O3 P2 Pd S
• SMILES: [Pd](Br)(c1cc(c(cc1OS(=O)(=O)C(F)(F)F)F)F)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: <i>trans</i>-Bromido[4,5-difluoro-2-(trifluoromethylsulfonyloxy)phenyl-κ<i>C</i>^1^]bis(triphenylphosphine-κ<i>P</i>)palladium(II)
• Authors of publication: Espino, Gustavo; Brown, John M.; Cowley, Andrew R.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2047 - m2048
• a: 14.432 ± 0.0002 Å
• b: 14.3157 ± 0.0003 Å
• c: 19.5504 ± 0.0003 Å
• α: 90°
• β: 103.017 ± 0.0009°
• γ: 90°
• Cell volume: 3935.41 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.058
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for all reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.0317
• Weighted residual factors for all reflections included in the refinement: 0.0317
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes