Information card for entry 2014518

Structure parameters

• Chemical name: Diaqua(sulfato-κO)[2,4,6-tris(2-pyridyl)-1,3,5-triazine- κ^3^N^1^,N^2^,N^6^]zinc(II) dihydrate
• Formula: C18 H20 N6 O8 S Zn
• Calculated formula: C18 H20 N6 O8 S Zn
• SMILES: [Zn]12([OH2])([OH2])(OS(=O)(=O)[O-])[n]3ccccc3c3[n]1c(nc(n3)c1ncccc1)c1[n]2cccc1.O.O
• Title of publication: Diaqua(sulfato-κ<i>O</i>)[2,4,6-tris(2-pyridyl)-1,3,5-triazine-κ^3^<i>N</i>^1^,<i>N</i>^2^,<i>N</i>^6^]zinc(II) dihydrate
• Authors of publication: Harvey, Miguel Angel; Baggio, Sergio; Baggio, Ricardo
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 10
• Pages of publication: m498 - m500
• a: 7.712 ± 0.0015 Å
• b: 11.771 ± 0.002 Å
• c: 12.523 ± 0.003 Å
• α: 85.27 ± 0.03°
• β: 75.38 ± 0.03°
• γ: 75.82 ± 0.03°
• Cell volume: 1066.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.183
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1395
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes