Information card for entry 1576121

Structure parameters

• Formula: C50 H80 Br2 N2 O3 P2 Pd2
• Calculated formula: C50 H80 Br2 N2 O3 P2 Pd2
• Title of publication: Pd-catalyzed regiodivergent arylation of cyclic allylboronates.
• Authors of publication: Zhang, Cheng; Leforestier, Baptiste; Besnard, Céline; Mazet, Clément
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 47
• Pages of publication: 22656 - 22665
• a: 19.2654 ± 0.0001 Å
• b: 15.4089 ± 0.0001 Å
• c: 18.5647 ± 0.0001 Å
• α: 90°
• β: 99.003 ± 0.001°
• γ: 90°
• Cell volume: 5443.2 ± 0.06 ų
• Cell temperature: 120 ± 0.11 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 7
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.1031
• Goodness-of-fit parameter for all reflections included in the refinement: 1.079
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No