Information card for entry 2203576

Structure parameters

• Formula: C9 H12 N4 Ni O6 S2
• Calculated formula: C9 H12 N4 Ni O6 S2
• SMILES: [Ni]12(OC(=O)CC(=O)O1)([OH2])([OH2])[n]1c(scc1c1[n]2c(sc1)N)N
• Title of publication: Diaqua(2,2'-diamino-4,4'-bi-1,3-thiazole)(malonato)nickel(II)
• Authors of publication: Jia-Geng Liu; Duan-Jun Xu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 5
• Pages of publication: m541 - m543
• a: 11.0826 ± 0.0003 Å
• b: 12.1879 ± 0.0003 Å
• c: 20.7505 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2802.85 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.027
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes