Information card for entry 7228616

Structure parameters

• Formula: C68 H104 Cl6 N12 Ni O8
• Calculated formula: C68 H104 Cl6 N12 Ni O8
• SMILES: c1[n]([Ni]([n]2cn(nc2)C[C@](O)(CCc2ccc(cc2)Cl)C(C)(C)C)(Cl)([n]2cn(C[C@@](CCc3ccc(cc3)Cl)(O)C(C)(C)C)nc2)([n]2cn(nc2)C[C@@](O)(CCc2ccc(cc2)Cl)C(C)(C)C)Cl)cn(n1)C[C@](CCc1ccc(cc1)Cl)(O)C(C)(C)C.OC.OC.OC.OC
• Title of publication: Two novel Co(ii) and Ni(ii) complexes of tebuconazole with enhanced antifungal activities
• Authors of publication: Li, Jie; Zhang, Yao; Yang, Mingyan; Ma, Haixia
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 53
• Pages of publication: 33364
• a: 9.35 ± 0.003 Å
• b: 14.154 ± 0.004 Å
• c: 15.27 ± 0.004 Å
• α: 92.11 ± 0.006°
• β: 95.644 ± 0.006°
• γ: 101.787 ± 0.005°
• Cell volume: 1965.3 ± 1 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: 0.1952
• Residual factor for significantly intense reflections: 0.083
• Weighted residual factors for significantly intense reflections: 0.182
• Weighted residual factors for all reflections included in the refinement: 0.2455
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No