Information card for entry 7223468

Structure parameters

• Formula: C17 H17 Br2 N3 O Pd
• Calculated formula: C17 H17 Br2 N3 O Pd
• SMILES: [Pd]1(=C2N(C=CN2[C@H](CO)Cc2ccccc2)c2cccc[n]12)(Br)Br
• 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: 5.7083 ± 0.0003 Å
• b: 12.891 ± 0.0006 Å
• c: 12.364 ± 0.0006 Å
• α: 90°
• β: 92.415 ± 0.005°
• γ: 90°
• Cell volume: 909.01 ± 0.08 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.059
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No