Information card for entry 7108900

Structure parameters

• Formula: C32 H39 N2 O3.5 Pd
• Calculated formula: C32 H36 N2 O2 Pd
• SMILES: [Pd]12(c3c4c(c5cccc([n]25)C([NH]1c1c(cccc1C(C)C)C(C)C)(C)C)cccc4ccc3)OC(=O)C
• Title of publication: N,N-Chelate-control on the regioselectivity in acetate-assisted C-H activation
• Authors of publication: Warren B. Cross; Eric G. Hope; Yi-Hsien Lin; Stuart A. Macgregor; Kuldip Singh; Gregory A. Solan; Nurhusna Yahya
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 19
• Pages of publication: 1918 - 1920
• a: 8.965 ± 0.003 Å
• b: 15.135 ± 0.005 Å
• c: 20.959 ± 0.007 Å
• α: 90°
• β: 90.929 ± 0.006°
• γ: 90°
• Cell volume: 2843.5 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• 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: 0.0895
• Residual factor for significantly intense reflections: 0.0608
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No