Information card for entry 4082255

Structure parameters

• Formula: C55 H46 F3 N O3 P2 Pd S
• Calculated formula: C55 H46 F3 N O3 P2 Pd S
• SMILES: [Pd]12([P](c3c(c4c([P]1(c1ccccc1)c1ccccc1)ccc1ccccc41)c1c(cc3)cccc1)(c1ccccc1)c1ccccc1)c1ccccc1[C@@H](C)[N]2(C)C.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Conformational Changes and Anion‒Cation Interactions in Palladium-Cyclometalated BINAP and Chiraphos Cationic Complexes. A Structural Study via NMR and X-ray Methods
• Authors of publication: Nama, Devendrababu; Butti, Pietro; Pregosin, Paul S.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 20
• Pages of publication: 4942 - 4954
• a: 17.6911 ± 0.001 Å
• b: 11.519 ± 0.0006 Å
• c: 23.0571 ± 0.0013 Å
• α: 90°
• β: 90.832 ± 0.001°
• γ: 90°
• Cell volume: 4698.2 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 8
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4073386
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No