Information card for entry 7244427

Structure parameters

• Formula: C22 H23 Cl5 Cu N2 S
• Calculated formula: C22 H23 Cl5 Cu N2 S
• SMILES: [Cu]1(Cl)(Cl)[n]2c(C[NH]1CCSC(c1ccccc1)c1ccccc1)cccc2.ClC(Cl)Cl
• Title of publication: Aerobic oxidation of vanillyl alcohol to vanillin catalyzed by air-stable and recyclable copper complex and TEMPO under base-free conditions
• Authors of publication: Jana, Narayan Ch.; Sethi, Subrat; Saha, Ratnakar; Bagh, Bidraha
• Journal of publication: Green Chemistry
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 6
• Pages of publication: 2542 - 2556
• a: 19.10688 ± 0.00011 Å
• b: 9.75754 ± 0.00006 Å
• c: 26.37158 ± 0.00016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4916.62 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0539
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No