Information card for entry 7005889

Structure parameters

• Formula: C21 H26 Cl2 N4 O Pd
• Calculated formula: C21 H26 Cl2 N4 O Pd
• SMILES: [Pd](Cl)(Cl)([n]1ccccc1)=C1N(C=CN1CC(=O)NC(C)(C)C)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: 10.829 ± 0.002 Å
• b: 11.2668 ± 0.0015 Å
• c: 11.429 ± 0.002 Å
• α: 107.068 ± 0.014°
• β: 111.852 ± 0.019°
• γ: 100.997 ± 0.014°
• Cell volume: 1164.4 ± 0.4 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: 0.0454
• Residual factor for significantly intense reflections: 0.0374
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No