Information card for entry 7025754

Structure parameters

• Formula: C22 H30 Cl2 N6 Pd
• Calculated formula: C20 H27 Cl2 N5 Pd
• SMILES: [Pd]1(Cl)(Cl)[n]2n(c(cc2C)C)CN(c2c(C)cccc2C)Cn2[n]1c(cc2C)C
• 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: 11.6343 ± 0.0002 Å
• b: 12.5462 ± 0.0003 Å
• c: 16.8066 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2453.2 ± 0.09 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0917
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No