Information card for entry 4073385

Structure parameters

• Formula: C62 H49 Cl6 F3 N2 O5 P2 Pd S
• Calculated formula: C62 H49 Cl6 F3 N2 O5 P2 Pd S
• SMILES: [Pd]12(c3ccc(N(=O)=O)cc3C=[N]2c2ccc(cc2)C)[P](c2c(c3c(cc2)cccc3)c2c3ccccc3ccc2[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.S(=O)(=O)([O-])C(F)(F)F.C(Cl)Cl.C(Cl)Cl.C(Cl)Cl
• 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
• a: 13.2269 ± 0.0005 Å
• b: 14.3139 ± 0.0006 Å
• c: 16.4955 ± 0.0007 Å
• α: 75.448 ± 0.001°
• β: 82.343 ± 0.001°
• γ: 85.983 ± 0.001°
• Cell volume: 2993.7 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No