Information card for entry 7055116

Structure parameters

• Formula: C36 H50 Cl2 Cu N6 O6
• Calculated formula: C36 H50 Cl2 Cu N6 O6
• SMILES: c1[n](cnn1C[C@](O)(CCc1ccc(Cl)cc1)C(C)(C)C)[Cu](OC(=O)C)([n]1cn(C[C@](CCc2ccc(Cl)cc2)(O)C(C)(C)C)nc1)OC(=O)C
• Title of publication: Synergistic actions between tebuconazole ligand and Cu(ii) cation: reasons for the enhanced antifungal activity of four Cu(ii) complexes based on the fungicide tebuconazole
• Authors of publication: Li, Jie; Xi, Teng; Yan, Biao; Guan, Yulei; Yang, Mingyan; Song, Jirong; Ma, Haixia
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 12
• Pages of publication: 9550
• a: 8.643 ± 0.003 Å
• b: 21.583 ± 0.008 Å
• c: 11.46 ± 0.004 Å
• α: 90°
• β: 107.229 ± 0.007°
• γ: 90°
• Cell volume: 2041.8 ± 1.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1162
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1545
• Weighted residual factors for all reflections included in the refinement: 0.1962
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No