Information card for entry 2015303

Structure parameters

• Chemical name: Bis[aqua(thiosulfato-κ^2^O,S)[2,4,6-tris(2-pyridyl)-1,3,5-triazine- κ^3^N,N',N'']zinc(II)] monohydrate
• Formula: C36 H30 N12 O9 S4 Zn2
• Calculated formula: C36 H30 N12 O9 S4 Zn2
• SMILES: [Zn]123(SS(=O)(=O)O1)([n]1ccccc1c1[n]2c(nc(n1)c1ncccc1)c1[n]3cccc1)[OH2].O
• Title of publication: Aqua(thiosulfato-κ^2^<i>O</i>,<i>S</i>)[2,4,6-tri-2-pyridyl-1,3,5-triazine-κ^3^<i>N</i>^2^,<i>N</i>^1^,<i>N</i>^6^]zinc(II) hemihydrate
• Authors of publication: M. Enriqueta Díaz de Vivar; Sergio Baggio; Ricardo Baggio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: m192 - m194
• a: 7.55 ± 0.005 Å
• b: 44.57 ± 0.07 Å
• c: 13.791 ± 0.008 Å
• α: 90°
• β: 119.88 ± 0.03°
• γ: 90°
• Cell volume: 4024 ± 7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.1576
• Residual factor for significantly intense reflections: 0.0492
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes