Information card for entry 7244425

Structure parameters

• Formula: C21 H22 Cl2 Cu N2 S
• Calculated formula: C21 H22 Cl2 Cu N2 S
• SMILES: [Cu]12(Cl)(Cl)[S](C(c3ccccc3)c3ccccc3)CC[NH]2Cc2[n]1cccc2
• 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: 17.0171 ± 0.0003 Å
• b: 9.2223 ± 0.0001 Å
• c: 13.3042 ± 0.0002 Å
• α: 90°
• β: 96.124 ± 0.002°
• γ: 90°
• Cell volume: 2076 ± 0.05 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0423
• Residual factor for significantly intense reflections: 0.0406
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.1098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No