Information card for entry 2214909

Structure parameters

• Chemical name: Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^N,N')(malonato-κ^2^O,O')zinc(II) monohydrate
• Formula: C9 H12 N4 O6 S2 Zn
• Calculated formula: C9 H12 N4 O6 S2 Zn
• SMILES: [Zn]12([OH2])(OC(=O)CC(=O)O1)[n]1c(csc1N)c1[n]2c(N)sc1.O
• Title of publication: Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>,<i>N</i>')(malonato-κ^2^<i>O</i>,<i>O</i>')zinc(II) monohydrate
• Authors of publication: Bing-Xin Liu; Guang-Hua Chen; Yan-Ping Yu; Yuan-Yuan Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 8
• Pages of publication: m2054 - m2055
• a: 8.4695 ± 0.0011 Å
• b: 12.5509 ± 0.0015 Å
• c: 14.8615 ± 0.0019 Å
• α: 68.895 ± 0.001°
• β: 88.074 ± 0.002°
• γ: 78.337 ± 0.002°
• Cell volume: 1442.1 ± 0.3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.056
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes