Information card for entry 2210776

Structure parameters

• Chemical name: Hexaaquanickel(II) 2-methyl-5-nitrobenzenesulfonate tetrahydrate
• Formula: C14 H32 N2 Ni O20 S2
• Calculated formula: C14 H32 N2 Ni O20 S2
• SMILES: S(=O)(=O)([O-])c1cc(N(=O)=O)ccc1C.S(=O)(=O)([O-])c1cc(N(=O)=O)ccc1C.[Ni]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.O.O
• Title of publication: Hexaaquanickel(II) 2-methyl-5-nitrobenzenesulfonate tetrahydrate
• Authors of publication: Yong-Rong Xie; Yan-Chao Yang; Xiao-Yong Yuan; Rui-Qing Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 10
• Pages of publication: m2683 - m2684
• a: 7.2421 ± 0.0004 Å
• b: 7.6642 ± 0.0004 Å
• c: 13.7999 ± 0.0007 Å
• α: 74.077 ± 0.001°
• β: 76.324 ± 0.001°
• γ: 68.212 ± 0.001°
• Cell volume: 676.14 ± 0.06 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0305
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0857
• Weighted residual factors for all reflections included in the refinement: 0.0861
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes