Information card for entry 7061895

Structure parameters

• Formula: C17 H19 Br2 Cu N3 O2
• Calculated formula: C17 H19 Br2 Cu N3 O2
• SMILES: Br[Cu]12(Br)[n]3ccccc3[C@H]3OCC4(CC)CO[C@@H]([N]134)c1cccc[n]21.Br[Cu]12(Br)[n]3ccccc3[C@@H]3OCC4(CC)CO[C@H]([N]134)c1cccc[n]21
• Title of publication: Green catalytic synthesis of symmetric and non-symmetric β-hydroxy-1,2,3-triazoles by using epichlorohydrin in the presence of Cu(ii) coordination compounds containing oxazole ligands
• Authors of publication: Ajormal, Fatemeh; Bikas, Rahman; Noshiranzadeh, Nader; Kozakiewicz-Piekarz, Anna; Lis, Tadeusz
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 40
• Pages of publication: 19468 - 19481
• a: 10.098 ± 0.0001 Å
• b: 12.9658 ± 0.0002 Å
• c: 14.2415 ± 0.0002 Å
• α: 90°
• β: 101.785 ± 0.001°
• γ: 90°
• Cell volume: 1825.32 ± 0.04 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 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: 0.0357
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0886
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No