Information card for entry 4074674

Structure parameters

• Formula: C16 H31 Cl N6 O4 Pd
• Calculated formula: C16 H31 Cl N6 O4 Pd
• SMILES: [Pd]1(=C(NN=C1NC(C)C)NC(C)C)(C#[N]C(C)C)C#[N]C(C)C.Cl(=O)(=O)(=O)[O-]
• Title of publication: Modular Chelated Palladium Diaminocarbene Complexes: Synthesis, Characterization, and Optimization of Catalytic Suzuki−Miyaura Cross-Coupling Activity by Ligand Modification
• Authors of publication: Moncada, Adriana I.; Manne, Sudhakar; Tanski, Joseph M.; Slaughter, LeGrande M.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 491
• a: 8.084 ± 0.0005 Å
• b: 13.8728 ± 0.0009 Å
• c: 20.2548 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2271.5 ± 0.3 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• 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: 0.0151
• Residual factor for significantly intense reflections: 0.0149
• Weighted residual factors for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections included in the refinement: 0.0395
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No