Information card for entry 1573577

Structure parameters

• Formula: C39 H52 N5 Ni O4.5
• Calculated formula: C39 H52 N5 Ni O4.5
• Title of publication: Mechanistic insights into the visible-light-driven <i>O</i>-arylation of carboxylic acids catalyzed by xanthine-based nickel complexes.
• Authors of publication: Rodriguez-Lugo, Rafael E; Sander, Joan; Dietzmann, Simon; Rittner, Thomas; Rückel, Jannes; Landaeta, Vanessa R.; Park, Jiyong; Nuernberger, Patrick; Baik, Mu-Hyun; Wolf, Robert
• Journal of publication: Chemical science
• Year of publication: 2025
• Journal volume: 16
• Journal issue: 6
• Pages of publication: 2751 - 2762
• a: 33.3183 ± 0.0003 Å
• b: 9.9346 ± 0.0001 Å
• c: 21.7721 ± 0.0002 Å
• α: 90°
• β: 91.007 ± 0.001°
• γ: 90°
• Cell volume: 7205.54 ± 0.12 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.1653
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No