Information card for entry 4081287

Structure parameters

• Formula: C29 H17 F13 N2 O2 Pd
• Calculated formula: C29 H17 F13 N2 O2 Pd
• SMILES: [Pd]1(c2c(c3[n]1cccc3)cccc2)(OC(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)[n]1ccccc1c1ccccc1
• Title of publication: Electrochemical Ortho Functionalization of 2-Phenylpyridine with Perfluorocarboxylic Acids Catalyzed by Palladium in Higher Oxidation States
• Authors of publication: Dudkina, Yulia B.; Mikhaylov, Dmitry Y.; Gryaznova, Tatyana V.; Tufatullin, Artem I.; Kataeva, Olga N.; Vicic, David A.; Budnikova, Yulia H.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 17
• Pages of publication: 4785
• a: 18.167 ± 0.003 Å
• b: 11.479 ± 0.002 Å
• c: 14.622 ± 0.003 Å
• α: 90°
• β: 101.087 ± 0.002°
• γ: 90°
• Cell volume: 2992.3 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0554
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 0.949
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No