Information card for entry 4080402

Structure parameters

• Formula: C40 H45 Cl N P Pd
• Calculated formula: C40 H45 Cl N P Pd
• SMILES: [Pd]1(Cl)([P](C2CC3c4ccccc4C2c2ccccc32)(C2CCCCC2)C2CCCCC2)[NH2]c2c(c3c1cccc3)cccc2
• 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: 10.0924 ± 0.0018 Å
• b: 16.907 ± 0.003 Å
• c: 20.136 ± 0.004 Å
• α: 88.004 ± 0.002°
• β: 89.567 ± 0.002°
• γ: 87.631 ± 0.002°
• Cell volume: 3430.8 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0748
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1284
• Weighted residual factors for all reflections included in the refinement: 0.1384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No