Information card for entry 4080404

Structure parameters

• Formula: C48 H51 Cl3 N P Pd
• Calculated formula: C47.75 H50.5 Cl2.5 N P Pd
• SMILES: [Pd]1([P](C2=C(C3(c4c(C2c2c3cccc2)cccc4)C)c2ccccc2)(C2CCCCC2)C2CCCCC2)(Cl)[NH2]c2ccccc2c2ccccc12.ClCCl
• Title of publication: Electron-Rich Trialkyl-Type Dihydro-KITPHOS Monophosphines: Efficient Ligands for Palladium-Catalyzed Suzuki‒Miyaura Cross-Coupling. Comparison with Their Biaryl-Like KITPHOS Monophosphine Counterparts
• Authors of publication: Doherty, Simon; Knight, Julian G.; Ward, Nicholas A. B.; Bittner, Dror M.; Wills, Corinne; McFarlane, William; Clegg, William; Harrington, Ross W.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 6
• Pages of publication: 1773
• a: 10.2056 ± 0.0002 Å
• b: 58.596 ± 0.0014 Å
• c: 28.6094 ± 0.0006 Å
• α: 90°
• β: 90.452 ± 0.002°
• γ: 90°
• Cell volume: 17108.1 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.093
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1373
• 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