Information card for entry 7021133

Structure parameters

• Formula: C51 H67 Cl2 N2 P Pd
• Calculated formula: C51 H67 Cl2 N2 P Pd
• SMILES: [Pd](Cl)(Cl)([P](C1CCCCC1)(C1CCCCC1)c1c(cccc1)c1ccccc1)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Mixed phosphine/N-heterocyclic carbene palladium complexes: synthesis, characterization and catalytic use in aqueous Suzuki-Miyaura reactions.
• Authors of publication: Schmid, Thibault E.; Jones, Dale C.; Songis, Olivier; Diebolt, Olivier; Furst, Marc R. L.; Slawin, Alexandra M. Z.; Cazin, Catherine S. J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 20
• Pages of publication: 7345 - 7353
• a: 11.928 ± 0.002 Å
• b: 13.362 ± 0.003 Å
• c: 30.789 ± 0.005 Å
• α: 90°
• β: 92.804 ± 0.005°
• γ: 90°
• Cell volume: 4901.3 ± 1.6 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.0904
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No