Information card for entry 7244428

Structure parameters

• Formula: C43 H48 Cl2 Cu N4 O9 S2
• Calculated formula: C43 H48 Cl2 Cu N4 O9 S2
• 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: 15.4634 ± 0.0001 Å
• b: 16.5496 ± 0.0001 Å
• c: 18.8584 ± 0.0001 Å
• α: 90°
• β: 111.195 ± 0.001°
• γ: 90°
• Cell volume: 4499.65 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0765
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.2109
• Weighted residual factors for all reflections included in the refinement: 0.2138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No