Information card for entry 4068440

Structure parameters

• Formula: C32 H40 Cl N3 Pd
• Calculated formula: C32 H40 Cl N3 Pd
• SMILES: [Pd]1([N](Cc2c1cccc2)(C)C)(Cl)=C1N(C=CN1c1c(cccc1)C(C)(C)C)c1c(cccc1)C(C)(C)C
• Title of publication: Practical One-Pot, Three-Component Synthesis of N-Heterocyclic Carbene (NHC) Ligated Palladacycles Derived fromN,N-Dimethylbenzylamine
• Authors of publication: Kantchev, Eric Assen B.; Ying, Jackie Y.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 289
• a: 13.5849 ± 0.0006 Å
• b: 16.2049 ± 0.0007 Å
• c: 14.0474 ± 0.0006 Å
• α: 90°
• β: 106.585 ± 0.001°
• γ: 90°
• Cell volume: 2963.8 ± 0.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.0361
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0773
• Weighted residual factors for all reflections included in the refinement: 0.0801
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No