Information card for entry 1569595

Structure parameters

• Formula: C16 H15 Br2 Cu N3 O
• Calculated formula: C16 H15 Br2 Cu N3 O
• SMILES: Br[Cu]12(Br)[O](c3c(c4[n]1n(Cc1[n]2cccc1)cc4)cccc3)C
• 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: 11.7434 ± 0.001 Å
• b: 13.1713 ± 0.0007 Å
• c: 12.2852 ± 0.0009 Å
• α: 90°
• β: 112.638 ± 0.009°
• γ: 90°
• Cell volume: 1753.8 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.1036
• Weighted residual factors for all reflections included in the refinement: 0.1135
• Goodness-of-fit parameter for all reflections included in the refinement: 0.845
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No