Information card for entry 4068297

Structure parameters

• Formula: C49 H45 N O P2 Pd
• Calculated formula: C49 H45 N O P2 Pd
• SMILES: [Pd]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[C@H](C(=O)N([C@H]2c1ccc(cc1)C)Cc1ccccc1)c1ccccc1.[Pd]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[C@@H](C(=O)N([C@@H]2c1ccc(cc1)C)Cc1ccccc1)c1ccccc1
• Title of publication: Diastereoinduction in the Synthesis of Pallada(II)pyrrolidinones: Palladacycles with Two Pd-bonded Stereogenic Carbons
• Authors of publication: Hershberger, John C.; Day, Victor W.; Malinakova, Helena C.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 3
• Pages of publication: 810
• a: 9.4625 ± 0.0004 Å
• b: 21.0456 ± 0.0009 Å
• c: 19.7459 ± 0.0008 Å
• α: 90°
• β: 99.638 ± 0.001°
• γ: 90°
• Cell volume: 3876.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0519
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No