Information card for entry 7219757

Structure parameters

• Formula: C18 H22 Cl F6 N4 P Pd
• Calculated formula: C18 H22 Cl F6 N4 P Pd
• SMILES: [Pd]12(=C3N(CC(CN3Cc3[n]2cccc3)(C)C)Cc2[n]1cccc2)Cl.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: NCN Pincer Palladium Complexes Based on 1,3-dipicolyl-3,4,5,6-tetrahydropyrimidin-2-ylidenes: Synthesis, Characterization and Catalytic Activities
• Authors of publication: Yang, Liangru; Zhang, Xinchi; Mao, Pu; Xiao, Yong-Mei; Bian, Huanyu; Yuan, Jinwei; Mai, Wen-Peng; Qu, Lingbo
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 7.8169 ± 0.0004 Å
• b: 12.9702 ± 0.0006 Å
• c: 22.3383 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2264.81 ± 0.19 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291.15 K
• Number of distinct elements: 7
• 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: 0.0511
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0986
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No