Information card for entry 4037886

Structure parameters

• Formula: C30 H42 F2 N2 O2 Pd
• Calculated formula: C30 H42 F2 N2 O2 Pd
• SMILES: [Pd]1([O]=C(O1)C)(=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C(F)F
• Title of publication: Two ligands transfer from Ag to Pd: En Route to (SIPr)Pd(CF2H)(X) and its Application in One-pot C-H Borylation/Difluoromethylation.
• Authors of publication: Zhao, Haiwei; Herbert, Simon; Kinzel, Tom; Zhang, Wei; Shen, Qilong
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• a: 12.505 ± 0.0006 Å
• b: 17.9473 ± 0.0007 Å
• c: 13.6621 ± 0.0006 Å
• α: 90°
• β: 94.227 ± 0.002°
• γ: 90°
• Cell volume: 3057.9 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.1006
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.1832
• Weighted residual factors for all reflections included in the refinement: 0.2226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No