Information card for entry 4075538

Structure parameters

• Formula: C105 H89 F6 N O9 P4 Pd2 S2
• Calculated formula: C105 H89 F6 N O9 P4 Pd2 S2
• SMILES: [Pd]12([P](c3ccccc3)(c3ccccc3)c3c(c4c([P]2(c2ccccc2)c2ccccc2)ccc2c4cccc2)c2ccccc2cc3)[OH][Pd]2([NH]1c1ccc(cc1)C)[P](c1ccccc1)(c1ccccc1)c1c(c3ccccc3cc1)c1c([P]2(c2ccccc2)c2ccccc2)ccc2c1cccc2.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F.O1CCCC1.O1CCCC1
• Title of publication: Diffusion and Overhauser NMR Studies on Dicationic Palladium Complexes of BINAP
• Authors of publication: Nama, Devendrababu; Schott, Daniele; Pregosin, Paul S.; Veiros, L. F.; Calhorda, M. J.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 19
• Pages of publication: 4596
• a: 12.6336 ± 0.0009 Å
• b: 13.1083 ± 0.0009 Å
• c: 30.389 ± 0.002 Å
• α: 80.198 ± 0.001°
• β: 83.597 ± 0.001°
• γ: 75.799 ± 0.001°
• Cell volume: 4794.7 ± 0.6 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1065
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.2088
• Weighted residual factors for all reflections included in the refinement: 0.2294
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No