Information card for entry 4021889

Structure parameters

• Formula: C58 H74 B2 F8 N4 O6 Pd2
• Calculated formula: C58 H74 B2 F8 N4 O6 Pd2
• SMILES: [Pd]123([N]4=C(C(=[O]1)N[C@H]1CCCC[C@@H]1NC1=[O][Pd]56([N]7=C1OC[C@@H]7C(C)C)[CH](=[CH]5C6c1ccccc1)c1ccccc1)OC[C@@H]4C(C)C)[CH](c1ccccc1)=[CH]3C2c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].O1CCCC1.O1CCCC1
• Title of publication: Synthesis and Crystallographic Characterization of Chiral Bis-oxazoline-amides. Fine-Tunable Ligands for Pd-Catalyzed Asymmetric Alkylations
• Authors of publication: Vincenzo Giulio Albano; Marco Bandini; Magda Monari; Eleonora Marcucci; Fabio Piccinelli; Achille Umani-Ronchi
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 6451 - 6458
• a: 9.3241 ± 0.0006 Å
• b: 24.0941 ± 0.0015 Å
• c: 27.4957 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6177.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1092
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1779
• Weighted residual factors for all reflections included in the refinement: 0.1993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No