Information card for entry 2230301

Structure parameters

• Chemical name: Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>^3^,<i>N</i>^3'^)(pyridine- 2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zinc tetrahydrate
• Formula: C13 H19 N5 O9 S2 Zn
• Calculated formula: C13 H19 N5 O9 S2 Zn
• SMILES: [Zn]123([OH2])(OC(=O)c4[n]3c(ccc4)C(=O)O1)[n]1c(csc1N)c1[n]2c(N)sc1.O.O.O.O
• Title of publication: Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>^3^,<i>N</i>^3'^)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)zinc tetrahydrate
• Authors of publication: Wang, Yan-Li; Chang, Guang-Jun; Liu, Bing-Xin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 6
• Pages of publication: m683 - m684
• a: 10.0529 ± 0.0019 Å
• b: 7.0833 ± 0.0013 Å
• c: 27.72 ± 0.006 Å
• α: 90°
• β: 93.96 ± 0.003°
• γ: 90°
• Cell volume: 1969.2 ± 0.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0905
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1193
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes