Information card for entry 7112441

Structure parameters

• Formula: C33 H36 Cl4 N2 O2 Pd
• Calculated formula: C31 H32 N2 O2 Pd
• SMILES: [Pd]12([n]3c(C(=[N]1c1c(cccc1C(C)C)C(C)C)C)cccc3c1cccc3c1c2ccc3)OC(=O)C
• 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: 16.649 ± 0.01 Å
• b: 11.043 ± 0.006 Å
• c: 18.579 ± 0.011 Å
• α: 90°
• β: 114.617 ± 0.01°
• γ: 90°
• Cell volume: 3105 ± 3 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: 0.0969
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1514
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7108899
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No