Information card for entry 4113156

Structure parameters

• Formula: C44 H57 Cl N2 P Pd
• Calculated formula: C44 H57 Cl N2 P Pd
• SMILES: Cl[Pd]1([N](C)(C)[C@H](C)c2c1ccc1ccccc21)[P](C[C@H](C#N)C)(C12CC3CC(C1)CC(C2)C3)C12CC3CC(C2)CC(C1)C3.c1ccccc1.c1ccccc1
• Title of publication: Nickel(II)-Catalyzed Highly Enantioselective Hydrophosphination of Methacrylonitrile
• Authors of publication: Aaron D. Sadow; Isabelle Haller; Luca Fadini; Antonio Togni
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 14704 - 14705
• a: 11.44 ± 0.002 Å
• b: 16.326 ± 0.003 Å
• c: 41.174 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7690 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• 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: 0.1526
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.1237
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No