Information card for entry 2208799

Structure parameters

• Chemical name: Diaquasulfato(2,4,6-tri-2-pyridyl-1,3,5-triazine)nickel(II) dihydrate
• Formula: C18 H20 N6 Ni O8 S
• Calculated formula: C18 H20 N6 Ni O8 S
• SMILES: [Ni]12(OS(=O)(=O)[O-])([n]3ccccc3c3[n]1c(nc(n3)c1ncccc1)c1[n]2cccc1)([OH2])[OH2].O.O
• Title of publication: Diaquasulfato(2,4,6-tri-2-pyridyl-1,3,5-triazine)nickel(II) dihydrate
• Authors of publication: Maria Enriqueta Díaz de Vivar; Sergio Baggio; Ricardo Baggio
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: m986 - m988
• a: 7.6338 ± 0.0015 Å
• b: 11.681 ± 0.002 Å
• c: 12.42 ± 0.002 Å
• α: 85.513 ± 0.003°
• β: 75.529 ± 0.003°
• γ: 76.129 ± 0.003°
• Cell volume: 1040.9 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0775
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1092
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No