Information card for entry 4070240

Structure parameters

• Formula: C34 H47 Cl7 N2 O2 Pd
• Calculated formula: C34 H47 Cl7 N2 O2 Pd
• SMILES: [Pd]1(OC(=CC(=[O]1)C)C)(Cl)=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.ClC(Cl)Cl.ClC(Cl)Cl
• Title of publication: A Comparative Study on (NHC)Pd(acac)Cl Complexes (NHC = N-heterocyclic carbene): Indications for the Origin of the Different Reactivity of Saturated and Unsaturated NHC in Cross-Coupling Reactions
• Authors of publication: Winkelmann, Ole H.; Riekstins, Andrei; Nolan, Steven P.; Navarro, Oscar
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 19
• Pages of publication: 5809
• a: 15.724 ± 0.009 Å
• b: 12.999 ± 0.006 Å
• c: 19.596 ± 0.006 Å
• α: 90°
• β: 91.63 ± 0.03°
• γ: 90°
• Cell volume: 4004 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No