Information card for entry 7101413

Structure parameters

• Formula: C49 H30 Cl10 O6 P2 Pd
• Calculated formula: C49 H30 Cl10 O6 P2 Pd
• SMILES: [Pd]12([P]3(Oc4ccc5ccccc5c4c4c(O3)ccc3c4cccc3)Oc3c2c(O[P]21Oc1ccc4ccccc4c1c1c(O2)ccc2c1cccc2)ccc3)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Chiral palladium bis(phosphite) PCP-pincer complexes via ligand C‒H activation
• Authors of publication: Baber, R. Angharad; Bedford, Robin B.; Betham, Michael; Blake, Michael E.; Coles, Simon J.; Haddow, Mairi F.; Hursthouse, Michael B.; Orpen, A. Guy; Pilarski, Lukasz T.; Pringle, Paul G.; Wingada, Richard L.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2006
• Journal issue: 37
• Pages of publication: 3880 - 3882
• a: 10.425 ± 0.002 Å
• b: 9.2502 ± 0.0019 Å
• c: 25.909 ± 0.005 Å
• α: 90°
• β: 95.57 ± 0.03°
• γ: 90°
• Cell volume: 2486.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1267
• Weighted residual factors for all reflections included in the refinement: 0.1381
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No