Information card for entry 7158616

Structure parameters

• Formula: C25 H16 Cl Cu N5 O2
• Calculated formula: C25 H16 Cl Cu N5 O2
• SMILES: [Cu]12(Cl)[n]3c4c(cccc4ccc3)N2C(=O)c2[n]1c(C(=O)Nc1c3ncccc3ccc1)ccc2
• Title of publication: A novel quinoline-based NNN-pincer Cu(II) complex as a superior catalyst for oxidative esterification of allylic C(sp³)-H bonds.
• Authors of publication: Das, Krishna Mohan; Pal, Adwitiya; Adarsh, Nayarassery N.; Thakur, Arunabha
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2022
• Journal volume: 20
• Journal issue: 17
• Pages of publication: 3540 - 3549
• a: 8.1305 ± 0.0007 Å
• b: 9.2545 ± 0.0008 Å
• c: 14.7289 ± 0.0013 Å
• α: 96.831 ± 0.003°
• β: 98.583 ± 0.003°
• γ: 104.865 ± 0.003°
• Cell volume: 1044.74 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.2316
• Weighted residual factors for all reflections included in the refinement: 0.2338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No