Information card for entry 1573576

Structure parameters

• Formula: C11.5 H12.5 N2.5 O2
• Calculated formula: C11.5 H12.5 N2.5 O2
• 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: 9.8012 ± 0.0002 Å
• b: 8.1826 ± 0.0002 Å
• c: 27.1202 ± 0.0006 Å
• α: 90°
• β: 94.448 ± 0.002°
• γ: 90°
• Cell volume: 2168.47 ± 0.08 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 4
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.1545
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No