Information card for entry 4038808

Structure parameters

• Formula: C45 H71 Cl2 O3 P2 Rh
• Calculated formula: C45 H71 Cl2 O3 P2 Rh
• SMILES: [Rh]1(OC(=CC(=[O]1)C)C)([P](C(=P(C1CCCCC1)(C1CCCCC1)C1CCCCC1)c1c(cccc1)C)(C1CCCCC1)C1CCCCC1)C#[O].ClCCl
• Title of publication: Selective Pd-Catalyzed Monoarylation of Small Primary Alkyl Amines through Backbone-Modification in Ylide-Functionalized Phosphines (YPhos).
• Authors of publication: Rodstein, Ilja; Prendes, Daniel Sowa; Wickert, Leon; Paaßen, Maurice; Gessner, Viktoria
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 10.92844 ± 0.00007 Å
• b: 12.69071 ± 0.00008 Å
• c: 18.62518 ± 0.00009 Å
• α: 105.902 ± 0.0005°
• β: 94.5863 ± 0.0005°
• γ: 113.405 ± 0.0006°
• Cell volume: 2227.08 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0303
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.171
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No