Information card for entry 4064494

Structure parameters

• Common name: in manuscript 14
• Formula: C35 H47 Cl4 N3 Pd
• Calculated formula: C35 H47 Cl4 N3 Pd
• SMILES: [Pd](=C(Nc1c(cccc1C(C)C)C(C)C)Nc1c(cccc1)CC)(Cl)(Cl)C#[N]c1c(cccc1C(C)C)C(C)C.C(Cl)Cl
• Title of publication: From Isonitriles to Carbenes: Synthesis of New NAC− and NHC−Palladium(II) Compounds and Their Catalytic Activity
• Authors of publication: Hashmi, A. Stephen K.; Lothschütz, Christian; Böhling, Constantin; Rominger, Frank
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 8
• Pages of publication: 2411
• a: 14.0187 ± 0.0002 Å
• b: 14.7476 ± 0.0002 Å
• c: 18.388 ± 0.0002 Å
• α: 90°
• β: 100.165 ± 0.001°
• γ: 90°
• Cell volume: 3741.9 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0694
• Weighted residual factors for all reflections included in the refinement: 0.0811
• 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