Information card for entry 4083783

Structure parameters

• Formula: C17 H18 Br2 Cl3 N3 Pd
• Calculated formula: C17 H18 Br2 Cl3 N3 Pd
• SMILES: [Pd](Br)(Br)([n]1ccccc1)=C1N2N(CCCC2)c2ccccc12.ClC(Cl)Cl
• Title of publication: Palladium(II) Complexes Bearing an Indazole-Derived N-Heterocyclic Carbene and Phosphine Coligands as Catalysts for the Sonogashira Coupling and the Hydroamination of Alkynes
• Authors of publication: Bernhammer, Jan C.; Chong, Ning Xi; Jothibasu, Ramasamy; Zhou, Binbin; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2014
• Pages of publication: 140627160434001
• a: 20.2789 ± 0.0006 Å
• b: 9.4519 ± 0.0003 Å
• c: 21.9379 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4204.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0358
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0513
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No