Information card for entry 2217980

Structure parameters

• Chemical name: Hexaaquanickel(II) bis{4-[(2-chlorothiazol-5-yl)methoxy]benzoate} dihydrate
• Formula: C22 H30 Cl2 N2 Ni O14 S2
• Calculated formula: C22 H30 Cl2 N2 Ni O14 S2
• SMILES: C(=O)(c1ccc(cc1)OCc1sc(nc1)Cl)[O-].O.[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].C(=O)(c1ccc(cc1)OCc1sc(nc1)Cl)[O-].O
• Title of publication: Hexaaquanickel(II) bis{4-[(2-chlorothiazol-5-yl)methoxy]benzoate} dihydrate
• Authors of publication: Zhang, Hong-Kun; Gao, Jin-Sheng; Jiang, Xiao-Hui; Hou, Guang-Feng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: m585
• a: 7.1844 ± 0.0004 Å
• b: 7.2084 ± 0.0004 Å
• c: 15.5621 ± 0.0008 Å
• α: 78.388 ± 0.001°
• β: 81.285 ± 0.001°
• γ: 71.734 ± 0.001°
• Cell volume: 746.26 ± 0.07 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.071
• Weighted residual factors for all reflections included in the refinement: 0.0755
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes