Information card for entry 4083780

Structure parameters

• Formula: C12 H13 Br2 N3 Pd
• Calculated formula: C12 H13 Br2 N3 Pd
• SMILES: [Pd](Br)(Br)([N]#CC)=C1N2N(c3c1cccc3)CCC2
• 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: 9.4099 ± 0.0017 Å
• b: 12.173 ± 0.003 Å
• c: 12.28 ± 0.002 Å
• α: 90°
• β: 90.1 ± 0.02°
• γ: 90°
• Cell volume: 1406.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0278
• Residual factor for significantly intense reflections: 0.0243
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No