Information card for entry 7018731

Structure parameters

• Formula: C34 H39 Br2 N3 Pd
• Calculated formula: C34 H39 Br2 N3 Pd
• SMILES: [Pd](=C1N(CC(N1Cc1ccccc1)Cc1ccccc1)c1c(cccc1C(C)C)C(C)C)(Br)(Br)[n]1ccccc1
• Title of publication: Synthesis and characterization of novel chiral NHC-palladium complexes and their application in copper-free Sonogashira reactions.
• Authors of publication: Yang, Longguang; Guan, Pei; He, Pan; Chen, Qian; Cao, Changsheng; Peng, Yu; Shi, Zhan; Pang, Guangsheng; Shi, Yanhui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 16
• Pages of publication: 5020 - 5025
• a: 10.69 ± 0.001 Å
• b: 11.0661 ± 0.0011 Å
• c: 14.7279 ± 0.0015 Å
• α: 109.01 ± 0.002°
• β: 90.67 ± 0.001°
• γ: 96.209 ± 0.001°
• Cell volume: 1635.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No