Information card for entry 2225608

Structure parameters

• Chemical name: [(<i>E</i>)-But-2-enoato-κ<i>O</i>]chlorido(2,2'-diamino-4,4'-bi-1,3- thiazole-κ^2^<i>N</i>^3^,<i>N</i>^3'^)zinc(II) monohydrate
• Formula: C10 H13 Cl N4 O3 S2 Zn
• Calculated formula: C10 H13 Cl N4 O3 S2 Zn
• SMILES: [Zn]1(Cl)([n]2c(scc2c2[n]1c(sc2)N)N)OC(=O)/C=C/C.O
• Title of publication: [(<i>E</i>)-But-2-enoato-κ<i>O</i>]chlorido(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>^3^,<i>N</i>^3'^)zinc(II) monohydrate
• Authors of publication: Du, Mei; Wang, Yan-Li; Liu, Bing-Xin; Xu, Duan-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: m466
• a: 7.2782 ± 0.0013 Å
• b: 16.2846 ± 0.0016 Å
• c: 13.237 ± 0.002 Å
• α: 90°
• β: 99.252 ± 0.016°
• γ: 90°
• Cell volume: 1548.5 ± 0.4 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• 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: 0.0406
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes