Information card for entry 2014196

Structure parameters

• Chemical name: Tetraaqua(3,4,7,8-tetramethyl-1,10-phenanthroline-κ^2^N,N')zinc(II) thiosulfate
• Formula: C16 H24 N2 O7 S2 Zn
• Calculated formula: C16 H24 N2 O7 S2 Zn
• SMILES: [Zn]1([OH2])([OH2])([OH2])([OH2])[n]2cc(c(c3ccc4c(c(c[n]1c4c23)C)C)C)C.S=S(=O)([O-])[O-]
• Title of publication: Tetraaqua(3,4,7,8-tetramethyl-1,10-phenanthroline-κ^2^<i>N</i>,<i>N</i>')zinc(II) thiosulfate
• Authors of publication: M. Enriqueta Díaz de Vivar; Sergio Baggio; Andrés Ibañez; Ricardo Baggio
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 9
• Pages of publication: m451 - m453
• a: 9.894 ± 0.002 Å
• b: 9.887 ± 0.002 Å
• c: 20.016 ± 0.004 Å
• α: 90°
• β: 90.909 ± 0.004°
• γ: 90°
• Cell volume: 1957.8 ± 0.7 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1258
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1306
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 0.812
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes