Information card for entry 4069694

Structure parameters

• Formula: C10 H13 Cl2 N3 Pd
• Calculated formula: C10 H13 Cl2 N3 Pd
• SMILES: C1(N(C=CN1C)C)=[Pd]([n]1ccccc1)(Cl)Cl
• Title of publication: Domino Approach to Benzofurans by the Sequential Sonogashira/Hydroalkoxylation Couplings Catalyzed by New N-Heterocyclic-Carbene-Palladium Complexes
• Authors of publication: Zanardi, Alessandro; Mata, José A.; Peris, Eduardo
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 15
• Pages of publication: 4335
• a: 9.047 ± 0.0005 Å
• b: 9.047 ± 0.0005 Å
• c: 29.203 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2070 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 178
• Hermann-Mauguin space group symbol: P 61 2 2
• Hall space group symbol: P 61 2 (0 0 5)
• Residual factor for all reflections: 0.0511
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1167
• Weighted residual factors for all reflections included in the refinement: 0.1237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No