Information card for entry 2239092

Structure parameters

• Chemical name: Diaquabis(2-ethyl-5-methylimidazole-4-sulfonato-κ^2^<i>N</i>^3^,<i>O</i>)nickel(II) dihydrate
• Formula: C12 H26 N4 Ni O10 S2
• Calculated formula: C12 H26 N4 Ni O10 S2
• SMILES: c12c(C)[nH]c(CC)[n]1[Ni]1(OS2(=O)=O)([OH2])([n]2c(c(C)[nH]c2CC)S(=O)(=O)O1)[OH2].O.O
• Title of publication: Diaquabis(2-ethyl-5-methylimidazole-4-sulfonato-κ^2^<i>N</i>^3^,<i>O</i>)nickel(II) dihydrate
• Authors of publication: Purdy, Andrew P.; Butcher, Ray J.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: m18 - m19
• a: 7.6037 ± 0.0002 Å
• b: 16.8934 ± 0.0004 Å
• c: 8.6574 ± 0.0003 Å
• α: 90°
• β: 111.303 ± 0.003°
• γ: 90°
• Cell volume: 1036.08 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.048
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.111
• Weighted residual factors for all reflections included in the refinement: 0.1123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes