Information card for entry 4105745

Structure parameters

• Formula: C38 H30 F3 I P2 Pd
• Calculated formula: C38 H30 F3 I P2 Pd
• SMILES: [Pd](C(F)=C(F)F)(I)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Palladium-Catalyzed Coupling Reactions of Tetrafluoroethylene with Arylzinc Compounds
• Authors of publication: Masato Ohashi; Tadashi Kambara; Tsubasa Hatanaka; Hiroki Saijo; Ryohei Doi; Sensuke Ogoshi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 3256 - 3259
• a: 12.04 ± 0.0012 Å
• b: 22.7606 ± 0.0018 Å
• c: 13.3116 ± 0.0013 Å
• α: 90°
• β: 110.433 ± 0.002°
• γ: 90°
• Cell volume: 3418.4 ± 0.6 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 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: 0.1727
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.1186
• Weighted residual factors for all reflections included in the refinement: 0.1516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No