Information card for entry 7034115

Structure parameters

• Formula: C25.75 H26.25 Cl5.25 N2 O3.25 Pd
• Calculated formula: C25.75 H26.25 Cl5.25 N2 O3.25 Pd
• SMILES: [Pd]12([n]3c(C(=[N]2c2ccc(cc2)C(C)C)C)cccc3c2c(O1)cccc2)OC(=O)C.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl.O
• 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: 27.533 ± 0.006 Å
• b: 19.525 ± 0.004 Å
• c: 23.435 ± 0.005 Å
• α: 90°
• β: 111.63 ± 0.03°
• γ: 90°
• Cell volume: 11711 ± 5 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: 0.2822
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1947
• Goodness-of-fit parameter for all reflections included in the refinement: 0.822
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No