Information card for entry 2230359

Structure parameters

• Chemical name: Diaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato- κ^2^<i>O</i>,<i>O</i>']nickel(II)
• Formula: C18 H16 N6 Ni O6
• Calculated formula: C18 H16 N6 Ni O6
• SMILES: C1(c2ccc(cc2)n2cnnc2)=[O][Ni]2([OH2])([O]=C(c3ccc(cc3)n3cnnc3)O2)(O1)[OH2]
• Title of publication: Diaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-κ^2^<i>O</i>,<i>O</i>']nickel(II)
• Authors of publication: Xu, Shuzhi; Shao, Wenxin; Yu, Miao; Gong, Guihua
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m728
• a: 13.5194 ± 0.0006 Å
• b: 9.848 ± 0.0005 Å
• c: 14.3234 ± 0.0007 Å
• α: 90°
• β: 112.293 ± 0.001°
• γ: 90°
• Cell volume: 1764.47 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0308
• Residual factor for significantly intense reflections: 0.0295
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes