Information card for entry 1570011

Structure parameters

• Common name: meta-CF3 Pd(II) catalyst bistriflimide
• Chemical name: 2-(5-(trifluoromethyl)pyridin-2-yl)benzo[d]oxazole palladium(II)bis(bistriflimide)bis(acetonitrile)
• Formula: C21 H13 F15 N6 O9 Pd S4
• Calculated formula: C21 H13 F15 N6 O9 Pd S4
• SMILES: [Pd]1([n]2cc(C(F)(F)F)ccc2c2[n]1c1ccccc1o2)([N]#CC)[N]#CC.S(=O)(=O)(C(F)(F)F)N=S([O-])(=O)C(F)(F)F.S(=O)([O-])(=NS(=O)(=O)C(F)(F)F)C(F)(F)F
• Title of publication: Enhancing the performance for palladium catalysed tert-butyl hydroperoxide-mediated Wacker-type oxidation of alkenes
• Authors of publication: Blair, Matthew N.; Murray-Williams, Meadhbh; Maguire, Calum; Brown, Clare L.; Cao, Qun; Chai, Hongxin; Li, Yitong; O'Hagan, Róisín L.; Dingwall, Paul; Manesiotis, Panagiotis; Lyall, Catherine L.; Lowe, John P.; Hintermair, Ulrich; Knipe, Peter C.; Muldoon, Mark J.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 21
• Pages of publication: 6224 - 6232
• a: 14.056499 ± 0.000014 Å
• b: 14.319201 ± 0.000014 Å
• c: 17.2059 ± 0.000017 Å
• α: 90°
• β: 95.848 ± 0.003°
• γ: 90°
• Cell volume: 3445.14 ± 0.019 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Ambient diffracton pressure: 100 kPa
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: I 1 a 1
• Hall space group symbol: I -2ya
• Residual factor for all reflections: 0.0561
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for all reflections: 0.132
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0254
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No