Information card for entry 1575240

Structure parameters

• Formula: C46 H43 Br2 F12 O3 P Pd
• Calculated formula: C46 H43 Br2 F12 O3 P Pd
• Title of publication: A cooperative electron-deficient phosphine/olefin ligand system for the site-selective mechanochemical Suzuki-Miyaura cross-coupling of 2,4-dibromoaryl ethers.
• Authors of publication: Gao, Yunpeng; Jiang, Julong; Maeda, Satoshi; Kubota, Koji; Ito, Hajime
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 35
• Pages of publication: 15964 - 15976
• a: 13.1518 ± 0.0001 Å
• b: 19.2859 ± 0.0001 Å
• c: 18.429 ± 0.0002 Å
• α: 90°
• β: 90.849 ± 0.001°
• γ: 90°
• Cell volume: 4673.9 ± 0.07 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 7
• 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: 0.0527
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1442
• Weighted residual factors for all reflections included in the refinement: 0.1488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No