Information card for entry 7110658

Structure parameters

• Formula: C52 H50 F6 N2 O8 P2 Pd2 S2
• Calculated formula: C52 H50 F6 N2 O8 P2 Pd2 S2
• SMILES: [Pd]123([P](c4ccccc4C(=[O]1)N[C@@H]1CCCC[C@H]1NC1=[O][Pd]45([P](c6c1cccc6)(c1ccccc1)c1ccccc1)C[CH]4=[CH2]5)(c1ccccc1)c1ccccc1)C[CH]2=[CH2]3.S(=O)(=O)(C(F)(F)F)[O-].S(=O)(=O)(C(F)(F)F)[O-]
• Title of publication: Robust and catalytically active mono- and bis-Pd-complexes of the ‘Trost modular ligand’
• Authors of publication: Butts, Craig P.; Crosby, John; Lloyd-Jones, Guy C.; Stephen, Susanna C.
• Journal of publication: Chemical Communications
• Year of publication: 1999
• Journal issue: 17
• Pages of publication: 1707
• a: 16.979 ± 0.002 Å
• b: 17.594 ± 0.003 Å
• c: 18.052 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5392.6 ± 1.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.1352
• Weighted residual factors for significantly intense reflections: 0.1267
• Goodness-of-fit parameter for all reflections: 1.006
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No