Information card for entry 4311779

Structure parameters

• Formula: C33 H33 B2 F8 N3 P2 Pd
• Calculated formula: C33 H33 B2 F8 N3 P2 Pd
• SMILES: [Pd]12([N]#CC)[P](CCN3C=2N(C=C3)CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: A New Tridentate Pincer Phosphine/N-Heterocyclic Carbene Ligand: Palladium Complexes, Their Structures, and Catalytic Activities
• Authors of publication: Hon Man Lee; Jing Yao Zeng; Ching-Han Hu; Ming-Tsung Lee
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 6822 - 6829
• a: 13.749 ± 0.003 Å
• b: 12.538 ± 0.002 Å
• c: 20.682 ± 0.004 Å
• α: 90°
• β: 96.412 ± 0.004°
• γ: 90°
• Cell volume: 3543 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 7
• 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: 0.0799
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1093
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No