Information card for entry 4068436

Structure parameters

• Formula: C46 H43 B Cl4 F7 N O3 P2 Pd
• Calculated formula: C46 H43 B Cl4 F7 N O3 P2 Pd
• SMILES: [Pd]([P](c1ccccc1)(c1ccccc1)c1ccccc1)(OC(=O)C(F)(F)F)(C#CC(=[N+](C)C)OC)[P](c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].ClCCl.ClCCl
• Title of publication: Synthesis of the First Stable Palladium Allenylidene Complexes
• Authors of publication: Kessler, Florian; Szesni, Normen; Põhako, Kaija; Weibert, Bernhard; Fischer, Helmut
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 348
• a: 11.612 ± 0.002 Å
• b: 23.143 ± 0.005 Å
• c: 18.136 ± 0.004 Å
• α: 90°
• β: 90.71 ± 0.03°
• γ: 90°
• Cell volume: 4873.4 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• 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: 0.0495
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.0995
• 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