Information card for entry 4068443

Structure parameters

• Formula: C32 H42 Cl N3 Pd
• Calculated formula: C32 H42 Cl N3 Pd
• SMILES: [Pd]1(=C2N(CCN2c2ccccc2C(C)(C)C)c2c(cccc2)C(C)(C)C)(Cl)[N](Cc2c1cccc2)(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: 27.2962 ± 0.0011 Å
• b: 16.6141 ± 0.0007 Å
• c: 16.1329 ± 0.0006 Å
• α: 90°
• β: 104.415 ± 0.001°
• γ: 90°
• Cell volume: 7086 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0886
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1854
• Weighted residual factors for all reflections included in the refinement: 0.1998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No