Information card for entry 1569596

Structure parameters

• Formula: C21 H22 Br2 Cu N2 S
• Calculated formula: C21 H22 Br2 Cu N2 S
• SMILES: Br[Cu]12(Br)[S](CC[NH]2Cc2[n]1cccc2)C(c1ccccc1)c1ccccc1
• Title of publication: Selective aerobic oxidation of biomass model compound veratryl alcohol catalyzed by air-stable copper(ii) complexes in water
• Authors of publication: Jana, Narayan Ch.; Behera, Sourav; Maharana, Suraj Kumar; Behera, Rakesh R.; Bagh, Bidraha
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 18
• Pages of publication: 5422 - 5434
• a: 16.8022 ± 0.0001 Å
• b: 9.4781 ± 0.0001 Å
• c: 13.723 ± 0.0001 Å
• α: 90°
• β: 94.977 ± 0.001°
• γ: 90°
• Cell volume: 2177.19 ± 0.03 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 10 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: 0.0252
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.123
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No