Information card for entry 7010055

Structure parameters

• Chemical name: bis[1,3-(diphenylphosphino)propane]- [eta-3-(1-methoxy-2-cicloocten-1-yl]-palladium(II) exafluorophosphate
• Formula: C36 H41 F6 O P3 Pd
• Calculated formula: C36 H41 F6 O P3 Pd
• SMILES: [Pd]123([P](CCC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[CH]1=[CH]2CCCCCC31OC.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Ligand driven σ,π-η3 structural rearrangements of organopalladium complexes: their relevance to the CO/styrene copolymerisation reaction
• Authors of publication: Milani, Barbara; Paronetto, Federica; Zangrando, Ennio
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 18
• Pages of publication: 3055
• a: 10.716 ± 0.002 Å
• b: 18.008 ± 0.002 Å
• c: 18.978 ± 0.004 Å
• α: 90°
• β: 98.01 ± 0.01°
• γ: 90°
• Cell volume: 3626.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1062
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for all reflections: 0.1389
• Weighted residual factors for significantly intense reflections: 0.1256
• Goodness-of-fit parameter for all reflections: 0.975
• Goodness-of-fit parameter for significantly intense reflections: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No