Information card for entry 4068444

Structure parameters

• Formula: C38.5 H52 Cl N3 O2 Pd
• Calculated formula: C38.5 H52 Cl N3 O2 Pd
• SMILES: [Pd]1(OC(=O)C)([N](Cc2c1cccc2)(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C(Cl)Cl
• 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: 22.1198 ± 0.0007 Å
• b: 18.1254 ± 0.0006 Å
• c: 37.6542 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15096.7 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0614
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1048
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No