Information card for entry 4126684

Structure parameters

• Common name: SA-V237
• Chemical name: hartwig114
• Formula: C43 H37 Br F2 O3 P2 Pd
• Calculated formula: C43 H37 Br F2 O3 P2 Pd
• SMILES: c1(ccccc1)[P]1(c2ccccc2)c2cccc3C(c4cccc(c4Oc23)[P](c2ccccc2)(c2ccccc2)[Pd]1(C(C(=O)OCC)(F)F)Br)(C)C
• 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: 18.049 ± 0.001 Å
• b: 10.5004 ± 0.0006 Å
• c: 23.227 ± 0.0012 Å
• α: 90°
• β: 109.977 ± 0.001°
• γ: 90°
• Cell volume: 4137.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0367
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No