Information card for entry 7101414

Structure parameters

• Formula: C108 H88 Cl4 O12 P4 Pd2
• Calculated formula: C108 H88 Cl4 O12 P4 Pd2
• SMILES: [Pd]1([P]2(Oc3cc(O[P]4([Pd]([P]5(Oc6ccc7ccccc7c6c6c(O5)ccc5c6cccc5)Oc5cc(O[P]61Oc1ccc7ccccc7c1c1c(O6)ccc6c1cccc6)c(cc5C(C)(C)C)C(C)(C)C)(Cl)Cl)Oc1ccc5ccccc5c1c1c(O4)ccc4c1cccc4)c(cc3C(C)(C)C)C(C)(C)C)Oc1ccc3ccccc3c1c1c(O2)ccc2c1cccc2)(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: 15.6433 ± 0.0017 Å
• b: 19.522 ± 0.003 Å
• c: 18.184 ± 0.002 Å
• α: 90°
• β: 93.354 ± 0.005°
• γ: 90°
• Cell volume: 5543.7 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0707
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No