Information card for entry 1573578

Structure parameters

• Formula: C37 H32 Br N5 Ni O3 P
• Calculated formula: C37 H32 Br N5 Ni O3 P
• 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: 19.3695 ± 0.0002 Å
• b: 17.6564 ± 0.0002 Å
• c: 19.5992 ± 0.0003 Å
• α: 90°
• β: 93.297 ± 0.001°
• γ: 90°
• Cell volume: 6691.75 ± 0.15 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.15 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: 0.0668
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.118
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No