Information card for entry 4121694

Structure parameters

• Formula: C38 H36 F6 N2 O10 Pd2
• Calculated formula: C38 H36 F6 N2 O10 Pd2
• Title of publication: Cross-Dehydrogenative Couplings between Indoles and β-Keto Esters: Ligand-Assisted Ligand Tautomerization and Dehydrogenation via a Proton-Assisted Electron Transfer to Pd(II).
• Authors of publication: Leskinen, Mikko V.; Madarász, Adám; Yip, Kai-Tai; Vuorinen, Aini; Pápai, Imre; Neuvonen, Antti J.; Pihko, Petri M.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 17
• Pages of publication: 6453 - 6462
• a: 10.61764 ± 0.00009 Å
• b: 18.45055 ± 0.00017 Å
• c: 24.5248 ± 0.0002 Å
• α: 90°
• β: 99.3175 ± 0.0008°
• γ: 90°
• Cell volume: 4741.05 ± 0.07 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0362
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No