Information card for entry 7229989

Structure parameters

• Formula: C58 H84 Cl4 Cu N14 O18
• Calculated formula: C58 H84 Cl4 Cu N14 O18
• SMILES: c1[n]([Cu]([n]2cn([C@@H](Oc3ccc(cc3)Cl)[C@H](O)C(C)(C)C)nc2)([n]2cn([C@@H](Oc3ccc(cc3)Cl)[C@H](O)C(C)(C)C)nc2)([n]2cn(nc2)[C@H](Oc2ccc(cc2)Cl)[C@@H](O)C(C)(C)C)([OH2])[OH2])cn([C@H](Oc2ccc(Cl)cc2)[C@@H](O)C(C)(C)C)n1.N(=O)(=O)[O-].OC.N(=O)(=O)[O-].OC
• Title of publication: Two Cu(ii)-triadimenol complexes as potential fungicides: synergistic actions and DFT calculations
• Authors of publication: Li, Jie; Liu, Huiyu; Guo, Zhaoqi; Yang, Mingyan; Song, Jirong; Ma, Haixia
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 6
• Pages of publication: 2933
• a: 7.8341 ± 0.0016 Å
• b: 15.51 ± 0.003 Å
• c: 16.076 ± 0.003 Å
• α: 68.996 ± 0.004°
• β: 88.38 ± 0.004°
• γ: 88.253 ± 0.004°
• Cell volume: 1822.4 ± 0.6 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: 0.0766
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No