Information card for entry 2005498

Structure parameters

• Chemical name: Aqua(2,2'-bipyridyl-N,N')(thiodiacetato-O,O',S)zinc(II) tetrahydrate
• Formula: C14 H22 N2 O9 S Zn
• Calculated formula: C14 H22 N2 O9 S Zn
• SMILES: [Zn]123(OC(=O)C[S]1CC(=O)O2)([OH2])[n]1ccccc1c1[n]3cccc1.O.O.O.O
• Title of publication: Aqua(2,2'-bipyridyl-<i>N</i>,<i>N</i>')(thiodiacetato-<i>O</i>,<i>O</i>',<i>S</i>)zinc(II) Tetrahydrate
• Authors of publication: Baggio, R.; Perec, M.; Garland, M. T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1996
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2457 - 2460
• a: 9.162 ± 0.002 Å
• b: 10.808 ± 0.003 Å
• c: 11.627 ± 0.003 Å
• α: 102.01 ± 0.01°
• β: 103.27 ± 0.01°
• γ: 113.63 ± 0.01°
• Cell volume: 966.8 ± 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: 0.0242
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for all reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.0575
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No