Information card for entry 7112443

Structure parameters

• Formula: C21 H21 Cl2 N O3 Pd
• Calculated formula: C21 H21 Cl2 N O3 Pd
• SMILES: [Pd]12(c3c(c4[n]2c(C([OH]1)(C)C)ccc4)c1ccccc1cc3)OC(=O)C.C(Cl)Cl
• Title of publication: N,N-Chelate-control on the regioselectivity in acetate-assisted C-H activation.
• Authors of publication: Cross, Warren B.; Hope, Eric G.; Lin, Yi-Hsien; Macgregor, Stuart A.; Singh, Kuldip; Solan, Gregory A.; Yahya, Nurhusna
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 19
• Pages of publication: 1918 - 1920
• a: 30.215 ± 0.01 Å
• b: 11.882 ± 0.004 Å
• c: 12.283 ± 0.004 Å
• α: 90°
• β: 106.179 ± 0.005°
• γ: 90°
• Cell volume: 4235 ± 2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1215
• Residual factor for significantly intense reflections: 0.0748
• Weighted residual factors for significantly intense reflections: 0.1648
• Weighted residual factors for all reflections included in the refinement: 0.1864
• Goodness-of-fit parameter for all reflections included in the refinement: 0.951
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108901
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No