Information card for entry 2020517

Structure parameters

• Chemical name: Dichloridotetrakis[1-(4-chlorophenyl)-4,4-dimethyl-2-(1<i>H</i>-1,2,4-triazol-1-yl-κ<i>N</i>^4^)pent-1-en-3-ol]cobalt(II)
• Formula: C60 H72 Cl6 Co N12 O4
• Calculated formula: C60 H72 Cl6 Co N12 O4
• SMILES: c1[n]([Co]([n]2cn(nc2)/C(=C/c2ccc(cc2)Cl)[C@H](O)C(C)(C)C)([n]2cn(/C(=C/c3ccc(cc3)Cl)[C@H](C(C)(C)C)O)nc2)([n]2cn(nc2)C(=C\c2ccc(cc2)Cl)\[C@@H](O)C(C)(C)C)(Cl)Cl)cnn1C(=C\c1ccc(cc1)Cl)\[C@@H](C(C)(C)C)O
• Title of publication: Synthesis, crystal structure and antifungal activity of a divalent cobalt(II) complex with uniconazole
• Authors of publication: Zhang, Yao; Li, Jie; Ren, Guoyu; Qin, Baofu; Ma, Haixia
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 6
• a: 8.909 ± 0.002 Å
• b: 13.332 ± 0.003 Å
• c: 14.92 ± 0.003 Å
• α: 93.598 ± 0.004°
• β: 99.037 ± 0.005°
• γ: 104.678 ± 0.004°
• Cell volume: 1683.2 ± 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: 0.1248
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes