Information card for entry 1569594

Structure parameters

• Formula: C21 H20 Br2 Cu N2 S
• Calculated formula: C21 H20 Br2 Cu N2 S
• 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: 10.9864 ± 0.0004 Å
• b: 12.8237 ± 0.0004 Å
• c: 15.4669 ± 0.0005 Å
• α: 90 ± 0.003°
• β: 90.946 ± 0.003°
• γ: 90 ± 0.003°
• Cell volume: 2178.78 ± 0.13 ų
• Cell temperature: 298 ± 90 K
• Ambient diffraction temperature: 298 ± 90 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: 0.0533
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No