Information card for entry 2230527

Structure parameters

• Chemical name: Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole- κ^2^<i>N</i>^3^,<i>N</i>^3'^)(thiodiacetato- κ^3^<i>O</i>,<i>S</i>,<i>O</i>')nickel(II) monohydrate
• Formula: C10 H14 N4 Ni O6 S3
• Calculated formula: C10 H14 N4 Ni O6 S3
• SMILES: [Ni]123(OC(=O)C[S]3CC(=O)O1)([OH2])[n]1c(N)scc1c1[n]2c(N)sc1.O
• Title of publication: Aqua(2,2'-diamino-4,4'-bi-1,3-thiazole-κ^2^<i>N</i>^3^,<i>N</i>^3'^)(thiodiacetato-κ^3^<i>O</i>,<i>S</i>,<i>O</i>')nickel(II) monohydrate
• 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: m681
• a: 11.856 ± 0.004 Å
• b: 12.197 ± 0.004 Å
• c: 12.507 ± 0.004 Å
• α: 90°
• β: 114.622 ± 0.003°
• γ: 90°
• Cell volume: 1644.2 ± 0.9 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: 0.0249
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0593
• Weighted residual factors for all reflections included in the refinement: 0.0608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes