Information card for entry 4517337

Structure parameters

• Formula: C104 H172 Ag4 Br4 Cl6 P4
• Calculated formula: C98 H158 Ag4 Br4 Cl6 P4
• SMILES: C12(CC3CC(C1)CC(C2)C3)[P]([Ag]123[Br]4[Ag]5([P](C67CC8CC(C6)CC(C7)C8)(C67CC8CC(C6)CC(C7)C8)CCCC)[Br]1[Ag]1([P](C67CC8CC(C6)CC(C7)C8)(C67CC8CC(C6)CC(C7)C8)CCCC)[Br]3[Ag]24([P](C23CC4CC(C2)CC(C3)C4)(C23CC4CC(C2)CC(C4)C3)CCCC)[Br]51)(C12CC3CC(C1)CC(C3)C2)CCCC.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Ag/Pd Cocatalyzed Direct Arylation of Fluoroarene Derivatives with Aryl Bromides
• Authors of publication: Panigrahi, Adyasha; Whitaker, Daniel; Vitorica-Yrezabal, Iñigo J.; Larrosa, Igor
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 2100 - 2107
• a: 27.5364 ± 0.0005 Å
• b: 15.9525 ± 0.0002 Å
• c: 25.9141 ± 0.0005 Å
• α: 90°
• β: 112.975 ± 0.002°
• γ: 90°
• Cell volume: 10480.4 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.084
• Weighted residual factors for all reflections included in the refinement: 0.0859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No