Information card for entry 7054984

Structure parameters

• Formula: C56 H65 Cl4 Cu N14 O14.5
• Calculated formula: C56 H64 Cl4 Cu N14 O14
• SMILES: c1[n](cnn1[C@@H](Oc1ccc(cc1)Cl)C(=O)C(C)(C)C)[Cu](ON(=O)=O)([n]1cn([C@H](Oc2ccc(cc2)Cl)C(=O)C(C)(C)C)nc1)([n]1cnn(c1)[C@H](Oc1ccc(cc1)Cl)C(=O)C(C)(C)C)([n]1cnn(c1)[C@@H](Oc1ccc(cc1)Cl)C(=O)C(C)(C)C)ON(=O)=O
• Title of publication: Two Cu(ii) complexes of triadimefon: crystal structure, antifungal activities and structure‒activity relationship
• Authors of publication: Li, Jie; Xi, Teng; Yan, Biao; Yang, Mingyan; Song, Jirong; Ma, Haixia
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 9
• Pages of publication: 6997
• a: 8.798 ± 0.007 Å
• b: 14.565 ± 0.011 Å
• c: 15.456 ± 0.012 Å
• α: 78.075 ± 0.016°
• β: 74.593 ± 0.015°
• γ: 79.602 ± 0.016°
• Cell volume: 1852 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.234
• Residual factor for significantly intense reflections: 0.0845
• Weighted residual factors for significantly intense reflections: 0.1389
• Weighted residual factors for all reflections included in the refinement: 0.1601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No