Information card for entry 7005888

Structure parameters

• Formula: C21 H25 Cl2 N3 O Pd
• Calculated formula: C21 H25 Cl2 N3 O Pd
• SMILES: [Pd](Cl)(Cl)([n]1ccccc1)=C1N(C=CN1[C@H]1[C@H](O)CCCC1)Cc1ccccc1.[Pd](Cl)(Cl)([n]1ccccc1)=C1N(C=CN1[C@@H]1[C@@H](O)CCCC1)Cc1ccccc1
• Title of publication: Air-stable, convenient to handle Pd based PEPPSI (pyridine enhanced precatalyst preparation, stabilization and initiation) themed precatalysts of N/O-functionalized N-heterocyclic carbenes and its utility in Suzuki-Miyaura cross-coupling reaction.
• Authors of publication: Ray, Lipika; Shaikh, Mobin M.; Ghosh, Prasenjit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 40
• Pages of publication: 4546 - 4555
• a: 8.9556 ± 0.001 Å
• b: 9.83 ± 0.002 Å
• c: 14.552 ± 0.002 Å
• α: 71.923 ± 0.017°
• β: 75.819 ± 0.01°
• γ: 64.689 ± 0.016°
• Cell volume: 1091.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0433
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.089
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No