Information card for entry 7025753

Structure parameters

• Formula: C44 H61 Cl4 N11 Pd2
• Calculated formula: C44 H61 Cl4 N11 Pd2
• SMILES: [Pd]1(Cl)(Cl)[n]2n(c(cc2C)C)CCN(Cc2ccccc2)CCn2[n]([Pd](Cl)(Cl)[n]3n(c(cc3C)C)CCN(Cc3ccccc3)CCn3[n]1c(cc3C)C)c(cc2C)C.CC#N
• 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: 12.8252 ± 0.0001 Å
• b: 12.8252 ± 0.0001 Å
• c: 17.6659 ± 0.0002 Å
• α: 98.513 ± 0.009°
• β: 111.107 ± 0.008°
• γ: 107.462 ± 0.008°
• Cell volume: 2476.5 ± 0.3 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: 0.11
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1277
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No