Information card for entry 4065787

Structure parameters

• Formula: C27 H25 Cl2 Fe N2 P Pd
• Calculated formula: C27 H25 Cl2 Fe N2 P Pd
• SMILES: [Pd]1(Cl)(Cl)[P]([c]23[Fe]456789%10([c]2([cH]4[cH]5[cH]36)CN2C=1N(C=C2)C)[cH]1[cH]%10[cH]9[cH]8[cH]71)(c1ccccc1)c1ccccc1
• 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: 10.5341 ± 0.0006 Å
• b: 13.8362 ± 0.0007 Å
• c: 17.5315 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2555.2 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0524
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No