Information card for entry 4064496

Structure parameters

• Common name: in supporting information
• Formula: C31 H45 Cl2 N3 Pd
• Calculated formula: C31 H45 Cl2 N3 Pd
• SMILES: [Pd](=C1N(CCN1c1c(cccc1C(C)C)C(C)C)C(C)C)(Cl)(Cl)C#[N]c1c(cccc1C(C)C)C(C)C
• 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: 15.4116 ± 0.0001 Å
• b: 9.7659 ± 0.0002 Å
• c: 21.3609 ± 0.0003 Å
• α: 90°
• β: 96.713 ± 0.001°
• γ: 90°
• Cell volume: 3192.95 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0766
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No