Information card for entry 2203472

Structure parameters

• Chemical name: Tetraaquabis(4-pyridylthioactetato)copper(II)
• Formula: C14 H20 Cu N2 O8 S2
• Calculated formula: C14 H20 Cu N2 O8 S2
• SMILES: c1cc(cc[n]1[Cu]([OH2])([OH2])([n]1ccc(cc1)SCC(=O)[O-])([OH2])[OH2])SCC(=O)[O-]
• Title of publication: Tetraaquabis(4-pyridylthioacetato)copper(II)
• Authors of publication: Fang, Rui-Qin; Zhang, Xian-Ming; Wu, Hai-Shun; Ng^a^, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: m401 - m402
• a: 7.481 ± 0.001 Å
• b: 10.453 ± 0.002 Å
• c: 12.123 ± 0.002 Å
• α: 90°
• β: 107.435 ± 0.002°
• γ: 90°
• Cell volume: 904.5 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.1859
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes