Information card for entry 7034119

Structure parameters

• Formula: C23 H22 Cl4 N2 O Pd
• Calculated formula: C23 H22 Cl4 N2 O Pd
• SMILES: [Pd]12([n]3c(C(=[N]2c2ccc(cc2)C(C)C)C)cccc3c2c(O1)cccc2)Cl.C(Cl)(Cl)Cl
• Title of publication: O,N,N-Pincer ligand effects on oxidatively induced carbon-chlorine coupling reactions at palladium.
• Authors of publication: Wright, Luka A.; Hope, Eric G.; Solan, Gregory A.; Cross, Warren B.; Singh, Kuldip
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 13
• Pages of publication: 6040 - 6051
• a: 17.785 ± 0.004 Å
• b: 8.6156 ± 0.0019 Å
• c: 16.469 ± 0.004 Å
• α: 90°
• β: 110.168 ± 0.004°
• γ: 90°
• Cell volume: 2368.8 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1026
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.083
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.897
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No