Information card for entry 2311879

Structure parameters

• Chemical name: Diaquabis[5-(4-methylphenyl)-3-(pyridin-2-yl)-1<i>H</i>-1,2,4-triazolato-\ κ^2^<i>N</i>^1^,<i>N</i>^5^]nickel(II)
• Formula: C28 H26 N8 Ni O2
• Calculated formula: C28 H26 N8 Ni O2
• SMILES: c12n([Ni]3([OH2])(n4c(c5cccc[n]35)nc(c3ccc(C)cc3)n4)([n]3c1cccc3)[OH2])nc(c1ccc(C)cc1)n2
• Title of publication: Synthesis, crystal structures and luminescence properties of seven mononuclear zinc(II), cadmium(II), cobalt(II) and nickel(II) complexes with 5-(4-methylphenyl)-3-(pyridin-2-yl)-1H-1,2,4-triazole.
• Authors of publication: Liu, Feng Yi; Zhou, Dong Mei; Zhao, Xiao Lan; Kou, Jun Feng
• Journal of publication: Acta crystallographica. Section C, Structural chemistry
• Year of publication: 2017
• Journal volume: 73
• Journal issue: Pt 5
• Pages of publication: 382 - 392
• a: 26.778 ± 0.005 Å
• b: 7.4858 ± 0.0015 Å
• c: 12.472 ± 0.003 Å
• α: 90°
• β: 92.91 ± 0.03°
• γ: 90°
• Cell volume: 2496.8 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0673
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No