Information card for entry 1513731

Structure parameters

• Formula: C36 H33 B F6 N11 O6.5 Pd S2
• Calculated formula: C36 H33 B F6 N11 O6.5 Pd S2
• SMILES: [Pd]123(c4cccc5ccc6ccc[n]1c6c45)([n]1ccccc1)[n]1cccn1[B](n1ccc[n]21)(n1ccc[n]31)n1cccn1.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-].C(OCC)C.C(#N)C
• Title of publication: Mechanism of Electrophilic Fluorination with Pd(IV): Fluoride Capture and Subsequent Oxidative Fluoride Transfer(.)
• Authors of publication: Brandt, Jochen R.; Lee, Eunsung; Boursalian, Gregory B.; Ritter, Tobias
• Journal of publication: Chemical science (Royal Society of Chemistry : 2010)
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 169
• a: 17.177 ± 0.003 Å
• b: 19.182 ± 0.003 Å
• c: 24.723 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8146 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0727
• Residual factor for significantly intense reflections: 0.0495
• Weighted residual factors for significantly intense reflections: 0.1298
• Weighted residual factors for all reflections included in the refinement: 0.1474
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No