Information card for entry 4119212

Structure parameters

• Formula: C26 H33 F N O P Pd
• Calculated formula: C26 H33 F N O P Pd
• SMILES: [Pd]12(P(C(C)(C)C)(C(C)(C)C)=Cc3ccc4cccc(c4[n]13)[O]2CC)c1ccc(cc1)F
• Title of publication: Evidence for Metal-Ligand Cooperation in a Pd-PNF Pincer-Catalyzed Cross-Coupling
• Authors of publication: Adam Scharf; Israel Goldberg; Arkadi Vigalok
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 967 - 970
• a: 10.021 ± 0.0005 Å
• b: 8.736 ± 0.0003 Å
• c: 27.341 ± 0.0014 Å
• α: 90°
• β: 91.642 ± 0.002°
• γ: 90°
• Cell volume: 2392.54 ± 0.19 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.1294
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 0.89
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No