Information card for entry 4112517

Structure parameters

• Formula: C41 H40 F12 Fe N O P Pd
• Calculated formula: C41 H40 F12 Fe N O P Pd
• SMILES: [Pd]([P]([c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]9[cH]8[cH]7[cH]61)(C(C)(C)C)C(C)(C)C)(N(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1ccc(OC)cc1
• Title of publication: Synthesis, Structure, and Reductive Elimination Chemistry of Three-Coordinate Arylpalladium Amido Complexes
• Authors of publication: Makoto Yamashita; John F. Hartwig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 5344 - 5345
• a: 10.251 ± 0.002 Å
• b: 19.822 ± 0.004 Å
• c: 20.2 ± 0.004 Å
• α: 90°
• β: 94.75 ± 0.03°
• γ: 90°
• Cell volume: 4090.4 ± 1.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0883
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No