Information card for entry 4067763

Structure parameters

• Formula: C30 H45 Cl2 N2 O3 P Pd
• Calculated formula: C30 H45 Cl2 N2 O3 P Pd
• SMILES: [Pd](Cl)(Cl)([P](OC)(OC)OC)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 13.218 ± 0.0002 Å
• b: 15.644 ± 0.0003 Å
• c: 15.846 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3276.67 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1218
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No