Information card for entry 4066836

Structure parameters

• Formula: C20 H18 N4 O3 Pd
• Calculated formula: C20 H18 N4 O3 Pd
• SMILES: C12N(C=CN1c1[n](cccn1)[Pd]1=2[CH]2C(=O)OC(=O)[CH]1=2)c1c(cc(cc1C)C)C
• Title of publication: NHC Ligands with a Secondary Pyrimidyl Donor for Electron-Rich Palladium(0) Complexes
• Authors of publication: Warsink, Stefan; Chang, I-Hsin; Weigand, Jan J.; Hauwert, Peter; Chen, Jwu-Ting; Elsevier, Cornelis J.
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 20
• Pages of publication: 4555
• a: 13.2712 ± 0.0011 Å
• b: 10.2858 ± 0.0008 Å
• c: 14.3004 ± 0.0011 Å
• α: 90°
• β: 105.392 ± 0.001°
• γ: 90°
• Cell volume: 1882.1 ± 0.3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0381
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0694
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No