Information card for entry 2222712

Structure parameters

• Chemical name: Tetraaquabis(3,5-di-4-pyridyl-1,2,4-triazolato-κ<i>N</i>)nickel(II) dihydrate
• Formula: C24 H28 N10 Ni O6
• Calculated formula: C24 H28 N10 Ni O6
• SMILES: c1cc(cc[n]1[Ni]([OH2])([OH2])([n]1ccc(cc1)c1[n-]nc(c2ccncc2)n1)([OH2])[OH2])c1[n-]nc(n1)c1ccncc1.O.O
• Title of publication: Tetraaquabis(3,5-di-4-pyridyl-1,2,4-triazolato-κ<i>N</i>)nickel(II) dihydrate
• Authors of publication: Dong, Lin Yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: m962 - m963
• a: 7.339 ± 0.0015 Å
• b: 15.653 ± 0.003 Å
• c: 11.829 ± 0.002 Å
• α: 90°
• β: 107.2 ± 0.03°
• γ: 90°
• Cell volume: 1298.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.078
• Goodness-of-fit parameter for all reflections included in the refinement: 1.141
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes