Information card for entry 4108694

Structure parameters

• Formula: C44 H31 F3 O3 P2 Pd S Si
• Calculated formula: C44 H31 F3 O3 P2 Pd S Si
• SMILES: [Pd]12([P](c3c([Si]2(c2ccccc2[P]1(c1ccccc1)c1ccccc1)C)cccc3)(c1ccccc1)c1ccccc1)OS(=O)(=O)C(F)(F)F.c1ccccc1
• Title of publication: Hydrocarboxylation of Allenes with CO2 Catalyzed by Silyl Pincer-Type Palladium Complex
• Authors of publication: Jun Takaya; Nobuharu Iwasawa
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 15254 - 15255
• a: 12.8437 ± 0.0003 Å
• b: 19.8696 ± 0.0005 Å
• c: 16.4609 ± 0.0004 Å
• α: 90°
• β: 109.82 ± 0.001°
• γ: 90°
• Cell volume: 3951.96 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0452
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1496
• Weighted residual factors for all reflections included in the refinement: 0.1602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.388
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No