Information card for entry 2209961

Structure parameters

• Chemical name: catena-Poly[[[bis(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^N,N')cadmium(II)]-μ- terephthalato-κ^2^O:O'] monohydrate]
• Formula: C20 H18 Cd N8 O5 S4
• Calculated formula: C20 H18 Cd N8 O5 S4
• SMILES: [Cd]12([n]3c(csc3N)c3[n]1c(sc3)N)([n]1c(csc1N)c1[n]2c(sc1)N)(OC(=O)c1ccc(cc1)C(=O)O[Cd]12([n]3c(csc3N)c3[n]1c(sc3)N)[n]1c(csc1N)c1[n]2c(sc1)N)OC(=O)c1ccc(cc1)C(=O)[O-].O.O
• Title of publication: <i>catena</i>-Poly[[[bis(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>,<i>N</i>')cadmium(II)]-μ-terephthalato-κ^2^<i>O</i>:<i>O</i>'] monohydrate]
• Authors of publication: Liang-Jun Zhang; Bing-Xin Liu; Hang-Qun Ge; Duan-Jun Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: m1944 - m1945
• a: 9.4657 ± 0.0014 Å
• b: 16.749 ± 0.003 Å
• c: 17.181 ± 0.003 Å
• α: 90°
• β: 101.714 ± 0.002°
• γ: 90°
• Cell volume: 2667.2 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.069
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes