Information card for entry 1573575

Structure parameters

• Formula: C17 H14 N6 O2
• Calculated formula: C17 H14 N6 O2
• SMILES: O=C1N(C(=O)N(c2nc(n(c12)c1ncccc1)c1ncccc1)C)C
• 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: 6.6161 ± 0.0004 Å
• b: 11.0537 ± 0.0006 Å
• c: 11.1219 ± 0.0006 Å
• α: 84.188 ± 0.004°
• β: 74.575 ± 0.005°
• γ: 88.159 ± 0.004°
• Cell volume: 780.03 ± 0.08 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.15 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0776
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1998
• Weighted residual factors for all reflections included in the refinement: 0.2104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No