Information card for entry 4067766

Structure parameters

• Formula: C70 H101 Cl4 N2 O3 P Pd
• Calculated formula: C70 H101 Cl4 N2 O3 P Pd
• SMILES: [Pd](Cl)(Cl)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)[P](Oc1ccc(cc1C(C)(C)C)C(C)(C)C)(Oc1c(cc(cc1)C(C)(C)C)C(C)(C)C)Oc1c(cc(cc1)C(C)(C)C)C(C)(C)C.C(Cl)Cl
• Title of publication: Mixed Phosphite/N-Heterocyclic Carbene Complexes: Synthesis, Characterization and Catalytic Studies
• Authors of publication: Diebolt, Olivier; Jurčík, Václav; Correa da Costa, Rosenildo; Braunstein, Pierre; Cavallo, Luigi; Nolan, Steven P.; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 6
• Pages of publication: 1443
• a: 17.767 ± 0.003 Å
• b: 13.184 ± 0.002 Å
• c: 30.917 ± 0.006 Å
• α: 90°
• β: 104.057 ± 0.004°
• γ: 90°
• Cell volume: 7025 ± 2 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0537
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0868
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No