Information card for entry 4037884

Structure parameters

• Formula: C56 H78 Cl2 F4 N4 Pd2
• Calculated formula: C56 H78 Cl2 F4 N4 Pd2
• SMILES: [Pd]1([Cl][Pd]([Cl]1)(=C1N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)C(F)F)(=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: 12.1509 ± 0.0003 Å
• b: 23.4957 ± 0.0005 Å
• c: 20.3383 ± 0.0005 Å
• α: 90°
• β: 106.84 ± 0.001°
• γ: 90°
• Cell volume: 5557.5 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 169.99 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0829
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.2103
• Weighted residual factors for all reflections included in the refinement: 0.2178
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.34139 Å
• Diffraction radiation type: GaKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No