Information card for entry 1573574

Structure parameters

• Formula: C13.82 H12.36 Br0.73 N5.09 Ni0.36 O1.45
• Calculated formula: C13.8182 H12.3636 Br0.727273 N5.09091 Ni0.363636 O1.45455
• 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: 17.1742 ± 0.0001 Å
• b: 13.6415 ± 0.0001 Å
• c: 17.8507 ± 0.0001 Å
• α: 90°
• β: 103.715 ± 0.001°
• γ: 90°
• Cell volume: 4062.85 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0426
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No