Information card for entry 1505824

Structure parameters

• Common name: Compound6
• Chemical name: chloro(2,6-dichloropyrimidin-4-yl)bis(triphenylphosphoranyl)palladium
• Formula: C40 H31 Cl3 N2 P2 Pd
• Calculated formula: C40 H31 Cl3 N2 P2 Pd
• SMILES: c1(cc(Cl)nc(Cl)n1)[Pd](Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: A highly regioselective amination of 6-aryl-2,4-dichloropyrimidine.
• Authors of publication: Peng, Zhi-Hui; Journet, Michel; Humphrey, Guy
• Journal of publication: Organic letters
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 395 - 398
• a: 26.119 ± 0.003 Å
• b: 11.3717 ± 0.0013 Å
• c: 25.521 ± 0.003 Å
• α: 90°
• β: 100.205 ± 0.002°
• γ: 90°
• Cell volume: 7460.3 ± 1.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1119
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1054
• Weighted residual factors for all reflections included in the refinement: 0.1252
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No