Information card for entry 7223469

Structure parameters

• Formula: C16 H16 Cl2 N4 O Pd
• Calculated formula: C16 H16 Cl2 N4 O Pd
• SMILES: [Pd]1(=C2N(C=CN2[C@H](CO)Cc2ccccc2)C2=NCC=CN12)(Cl)Cl
• Title of publication: Chelating Palladium Complexes Containing Pyridine/pyrimidine Hydroxyalkyl Di-functionalized N-Heterocyclic Carbenes: Synthesis, Structure, and Catalytic Activity towards C-H Activation
• Authors of publication: Yang, Liangru; Yuan, Jinwei; Mao, Pu; Guo, Qi
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 10.6261 ± 0.0003 Å
• b: 11.4231 ± 0.0003 Å
• c: 14.4936 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1759.28 ± 0.08 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0313
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0584
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No