Information card for entry 4518165

Structure parameters

• Formula: C96 H82 B2 F8 O6 P4 Pd2
• Calculated formula: C96 H82 B2 F8 O6 P4 Pd2
• Title of publication: Regiodivergent Oxidative Cross-Coupling of Catechols with Persistent tert-Carbon Radicals
• Authors of publication: Sugawara, Masumi; Ohnishi, Rikako; Ezawa, Tetsuya; Akakabe, Mai; Sawamura, Miki; Hojo, Daiki; Hashizume, Daisuke; Sohtome, Yoshihiro; Sodeoka, Mikiko
• Journal of publication: ACS Catalysis
• Year of publication: 2020
• Pages of publication: 12770 - 12782
• a: 13.7004 ± 0.0002 Å
• b: 20.3764 ± 0.0003 Å
• c: 29.3278 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8187.3 ± 0.2 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 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: 0.0762
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.0994
• 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: Yes
• Has Fobs: No