Information card for entry 7055115

Structure parameters

• Formula: C70 H108 Cl6 Cu N14 O9
• Calculated formula: C70 H108 Cl6 Cu N14 O9
• SMILES: c1n(C[C@@](CCc2ccc(cc2)Cl)(O)C(C)(C)C)nc[n]1[Cu]([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)([n]1cn(nc1)C[C@@](O)(CCc1ccc(cc1)Cl)C(C)(C)C)(Cl)Cl.N(C=O)(C)C.O.O.N(C=O)(C)C.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: 25.8681 ± 0.0018 Å
• b: 19.8556 ± 0.0018 Å
• c: 16.277 ± 0.0013 Å
• α: 90°
• β: 101.368 ± 0.002°
• γ: 90°
• Cell volume: 8196.3 ± 1.1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1428
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1472
• Weighted residual factors for all reflections included in the refinement: 0.1822
• Goodness-of-fit parameter for all reflections included in the refinement: 1.242
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No