Information card for entry 4067764

Structure parameters

• Formula: C36 H57 Cl2 N2 O3 P Pd
• Calculated formula: C36 H57 Cl2 N2 O3 P Pd
• SMILES: [Pd](Cl)(=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)([P](OC(C)C)(OC(C)C)OC(C)C)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: 15.1782 ± 0.0004 Å
• b: 13.8598 ± 0.0004 Å
• c: 19.5957 ± 0.0005 Å
• α: 90°
• β: 104.548 ± 0.001°
• γ: 90°
• Cell volume: 3990.11 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No