Information card for entry 2211118

Structure parameters

• Chemical name: catena-Poly[[[diaquacadmium(II)]-di-μ-1-amino-2,2-dicyanoethene-1-thiolato- κ^2^S:N;κ^2^N:S] dihydrate]
• Formula: C8 H12 Cd N6 O4 S2
• Calculated formula: C8 H12 Cd N6 O4 S2
• SMILES: [Cd]1([OH2])([OH2])SC(N)=C(C#N)C#[N][Cd](SC(=C(C#N)C#[N]1)N)([OH2])([OH2])(SC(N)=C(C#N)C#[N])[N]#CC(C#N)=C(N)[S-].O.O.O.O
• Title of publication: <i>catena</i>-Poly[[[diaquacadmium(II)]-di-μ-1-amino-2,2-dicyanoethene-1-thiolato-κ^2^<i>S</i>:<i>N</i>;κ^2^<i>N</i>:<i>S</i>] dihydrate]
• Authors of publication: Zhang, Shi-Guo; Xu, Hong-Kun; Shi, Jing-Min; Liu, Lian-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: m3140 - m3141
• a: 8.2825 ± 0.0018 Å
• b: 7.1875 ± 0.0016 Å
• c: 14.008 ± 0.003 Å
• α: 90°
• β: 106.031 ± 0.003°
• γ: 90°
• Cell volume: 801.5 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.019
• Residual factor for significantly intense reflections: 0.0181
• Weighted residual factors for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.0504
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes