Information card for entry 4126679

Structure parameters

• Common name: SIA-VI-113
• Chemical name: hartwig140
• Formula: C46 H41 F2 Fe N O2 P2 Pd
• Calculated formula: C46 H41 F2 Fe N O2 P2 Pd
• SMILES: c1(ccccc1)[Pd]1(C(C(=O)N2CCOCC2)(F)F)[P](c2ccccc2)(c2ccccc2)[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[cH]3[cH]2[cH]7[cH]8[c]93[P]1(c1ccccc1)c1ccccc1
• Title of publication: Synthesis, Characterization, and Reactivity of Palladium Fluoroenolate Complexes.
• Authors of publication: Arlow, Sophie I.; Hartwig, John F.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 10.9331 ± 0.0007 Å
• b: 12.8305 ± 0.0008 Å
• c: 14.1647 ± 0.0008 Å
• α: 106.347 ± 0.003°
• β: 90.868 ± 0.003°
• γ: 97.639 ± 0.004°
• Cell volume: 1886.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No