Information card for entry 4065789

Structure parameters

• Formula: C38 H37 B F4 Fe N2 P Pd
• Calculated formula: C38 H37 B F4 Fe N2 P Pd
• SMILES: [Pd]123([P]([c]45[Fe]6789%10%11%12([c]4([cH]6[cH]7[cH]58)CN4C=1N(C=C4)c1c(cc(cc1C)C)C)[cH]1[cH]%12[cH]%11[cH]%10[cH]91)(c1ccccc1)c1ccccc1)C[CH]2=[CH2]3.[B](F)(F)(F)[F-]
• Title of publication: Palladium Complexes of Planar Chiral Ferrocenyl Phosphine-NHC Ligands: New Catalysts for the Asymmetric Suzuki−Miyaura Reaction
• Authors of publication: Debono, Nathalie; Labande, Agnès; Manoury, Eric; Daran, Jean-Claude; Poli, Rinaldo
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 8
• Pages of publication: 1879
• a: 11.6933 ± 0.0005 Å
• b: 12.4778 ± 0.0005 Å
• c: 13.7751 ± 0.0005 Å
• α: 99.552 ± 0.003°
• β: 100.366 ± 0.003°
• γ: 114.617 ± 0.004°
• Cell volume: 1730.94 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0607
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No