Information card for entry 1573572

Structure parameters

• Formula: C40 H38 Br4 Cl4 N12 Ni2 O4
• Calculated formula: C40 H38 Br4 Cl4 N10 Ni2 O6
• SMILES: ClCCl.[Br]1[Ni]2([Br][Ni]31(Br)[n]1c(c4n(c5ccc(cc5)OC)c5c(N(C(=O)N(C5=O)C)C)[n]34)cccc1)(Br)[n]1c(c3n(c4ccc(cc4)OC)c4c(N(C(=O)N(C4=O)C)C)[n]23)cccc1.ClCCl
• 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: 13.4368 ± 0.0003 Å
• b: 9.1144 ± 0.0002 Å
• c: 20.483 ± 0.0004 Å
• α: 90°
• β: 108.664 ± 0.002°
• γ: 90°
• Cell volume: 2376.6 ± 0.09 ų
• Cell temperature: 123 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No