Information card for entry 2224111

Structure parameters

• Chemical name: Tetraaquabis[3-(3-pyridyl)-5-(4-pyridyl)-1,2,4-triazolido]nickel(II) dihydrate
• Formula: C24 H28 N10 Ni O6
• Calculated formula: C24 H28 N10 Ni O6
• SMILES: c1ccc(c[n]1[Ni]([OH2])([OH2])([n]1cccc(c1)c1[n-]c(c2ccncc2)nn1)([OH2])[OH2])c1[n-]c(c2ccncc2)nn1.O.O
• Title of publication: Tetraaquabis[3-(3-pyridyl)-5-(4-pyridyl)-1,2,4-triazolido]nickel(II) dihydrate
• Authors of publication: Zhang, Yun-Liang; Liu, Ti-Lou; Sun, Shuang-Jiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 12
• Pages of publication: m1590
• a: 8.224 ± 0.0016 Å
• b: 9.199 ± 0.0018 Å
• c: 9.385 ± 0.0019 Å
• α: 90.7 ± 0.03°
• β: 104.96 ± 0.03°
• γ: 96.47 ± 0.03°
• Cell volume: 680.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1465
• Weighted residual factors for all reflections included in the refinement: 0.1501
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes