Information card for entry 7055118

Structure parameters

• Formula: C64 H88 Cl6 Cu N12 O12
• Calculated formula: C64 H88 Cl6 Cu N12 O12
• SMILES: c1[n](cnn1C[C@](CCc1ccc(cc1)Cl)(O)C(C)(C)C)[Cu]([n]1cn(nc1)C[C@](O)(CCc1ccc(cc1)Cl)C(C)(C)C)([n]1cn(C[C@@](CCc2ccc(cc2)Cl)(O)C(C)(C)C)nc1)[n]1cn(nc1)C[C@@](O)(CCc1ccc(cc1)Cl)C(C)(C)C.[O-]Cl(=O)(=O)=O.[O-]Cl(=O)(=O)=O
• 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: 9.713 ± 0.002 Å
• b: 13.623 ± 0.003 Å
• c: 15.213 ± 0.003 Å
• α: 65.309 ± 0.002°
• β: 84.32 ± 0.002°
• γ: 79.878 ± 0.002°
• Cell volume: 1799.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.07
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No