Information card for entry 2213487

Structure parameters

• Chemical name: Triaquabis[(2-nitrophenylsulfanyl)acetato-κ^2^O,O']cadmium(II) dihydrate
• Formula: C16 H22 Cd N2 O13 S2
• Calculated formula: C16 H22 Cd N2 O13 S2
• SMILES: c1(c(cccc1)N(=O)=O)SCC1=[O][Cd]2(O1)([O]=C(CSc1c(cccc1)N(=O)=O)O2)([OH2])([OH2])[OH2].O.O
• Title of publication: Triaquabis[(2-nitrophenylsulfanyl)acetato-κ^2^<i>O</i>,<i>O</i>']cadmium(II) dihydrate
• Authors of publication: Hou, Yan-Jun; Sun, Zhi-Zhong; Yu, Ying-Hui; Li, Bai-Yan; Hou, Guang-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1506 - m1506
• a: 19.55 ± 0.007 Å
• b: 8.216 ± 0.003 Å
• c: 14.703 ± 0.007 Å
• α: 90°
• β: 97.35 ± 0.018°
• γ: 90°
• Cell volume: 2342.2 ± 1.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0459
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0697
• Weighted residual factors for all reflections included in the refinement: 0.0754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes