Information card for entry 7025755

Structure parameters

• Formula: C25 H35 Cl2 N7 Pd
• Calculated formula: C25 H35 Cl2 N7 Pd
• SMILES: [Pd]1(Cl)(Cl)[n]2n(c(cc2C)C)CN(Cn2[n]1c(cc2C)C)c1c(C)cc(C)cc1C.N#CC.N#CC
• Title of publication: Highly efficient palladium precatalysts of homoscorpionate bispyrazolyl ligands for the more challenging Suzuki-Miyaura cross-coupling of aryl chlorides.
• Authors of publication: John, Alex; Shaikh, Mobin M.; Butcher, Ray J.; Ghosh, Prasenjit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 31
• Pages of publication: 7353 - 7363
• a: 10.688 ± 0.004 Å
• b: 12.313 ± 0.002 Å
• c: 12.6717 ± 0.0012 Å
• α: 110.583 ± 0.014°
• β: 105.572 ± 0.019°
• γ: 101.64 ± 0.02°
• Cell volume: 1420.5 ± 0.7 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 0.823
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No