Information card for entry 4068439

Structure parameters

• Formula: C36 H48 Cl N3 Pd
• Calculated formula: C36 H48 Cl N3 Pd
• SMILES: [Pd]1(Cl)([N](Cc2c1cccc2)(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)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: 14.5682 ± 0.0005 Å
• b: 18.4516 ± 0.0007 Å
• c: 26.1633 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7032.9 ± 0.4 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0956
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1374
• Weighted residual factors for all reflections included in the refinement: 0.1495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No