Information card for entry 4077426

Structure parameters

• Formula: C37 H33 B F4 N O P Pd
• Calculated formula: C37 H33 B F4 N O P Pd
• SMILES: [Pd]12(C(=C(C(=[O]1)C)CC)c1ccccc1)[P](c1c([N]2=Cc2ccccc2)cccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: Single and Multiple Insertion of Alkynes into Pd−Acyl and Pd−Aryl Bonds in Cationic Palladium Complexes with Phosphine−Imine (Pσim N) Ligands
• Authors of publication: Reddy, K. Rajender; Surekha, K.; Lee, Gene-Hsiang; Peng, Shie-Ming; Liu, Shiuh-Tzung
• Journal of publication: Organometallics
• Year of publication: 2001
• Journal volume: 20
• Journal issue: 26
• Pages of publication: 5557
• a: 12.3198 ± 0.0001 Å
• b: 13.8352 ± 0.0002 Å
• c: 20.1515 ± 0.0004 Å
• α: 90°
• β: 94.233 ± 0.001°
• γ: 90°
• Cell volume: 3425.39 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1317
• Residual factor for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections: 0.2529
• Weighted residual factors for significantly intense reflections: 0.2472
• Goodness-of-fit parameter for all reflections: 1.612
• Goodness-of-fit parameter for significantly intense reflections: 1.653
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No