Information card for entry 1568705

Structure parameters

• Formula: C21 H18 Cl4 N4 Ni O2
• Calculated formula: C21 H18 Cl4 N4 Ni O2
• SMILES: [Ni]12(Cl)(Cl)([n]3c(O)cccc3c3[n]1cccc3)[n]1ccccc1c1[n]2c(O)ccc1.ClCCl
• Title of publication: Chemodivergent coupling of azoarenes with benzyl alcohols via a borrowing hydrogen strategy using a well-defined nickel catalyst
• Authors of publication: Bansal, Sadhna; Gonnade, Rajesh G.; Punji, Benudhar
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2705 - 2713
• a: 19.3515 ± 0.0014 Å
• b: 10.4522 ± 0.0008 Å
• c: 11.307 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2287 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0575
• Weighted residual factors for all reflections included in the refinement: 0.061
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No