Information card for entry 7206445

Structure parameters

• Formula: C15 H27 Cl3 N4 O2 Pd
• Calculated formula: C15 H23 Cl3 N4 O2 Pd
• SMILES: [Pd]1(Cl)(Cl)[n]2ccccc2c2[n]1ccn2CCCC[N+](C)(C)C.[Cl-].O.O
• Title of publication: A palladium chelating complex of ionic water-soluble nitrogen-containing ligand: the efficient precatalyst for Suzuki‒Miyaura reaction in water
• Authors of publication: Zhou, Chunshan; Wang, Jinyun; Li, Liuyi; Wang, Ruihu; Hong, Maochun
• Journal of publication: Green Chemistry
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 8
• Pages of publication: 2100
• a: 9.163 ± 0.003 Å
• b: 15.148 ± 0.005 Å
• c: 29.339 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4072 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.156
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No