Information card for entry 7054985

Structure parameters

• Formula: C30 H38 Cl4 Cu N6 O5
• Calculated formula: C30 H38 Cl4 Cu N6 O5
• SMILES: [Cu](Cl)(Cl)([OH]CC)([n]1cn(nc1)[C@@H](Oc1ccc(Cl)cc1)C(=O)C(C)(C)C)[n]1cn(nc1)[C@@H](Oc1ccc(Cl)cc1)C(=O)C(C)(C)C.[Cu](Cl)(Cl)([OH]CC)([n]1cn(nc1)[C@H](Oc1ccc(Cl)cc1)C(=O)C(C)(C)C)[n]1cn(nc1)[C@H](Oc1ccc(Cl)cc1)C(=O)C(C)(C)C
• 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: 9.0593 ± 0.0012 Å
• b: 12.8399 ± 0.0017 Å
• c: 16.926 ± 0.002 Å
• α: 87.738 ± 0.002°
• β: 74.848 ± 0.002°
• γ: 70.694 ± 0.002°
• Cell volume: 1791.1 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0583
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No