Information card for entry 2212682

Structure parameters

• Chemical name: Hexaaquamagnesium(II) 2-methyl-5-nitrobenzenesulfonate dihydrate
• Formula: C14 H28 Mg N2 O18 S2
• Calculated formula: C14 H28 Mg N2 O18 S2
• SMILES: c1(cc(ccc1C)N(=O)=O)S(=O)(=O)[O-].[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2].O.c1(cc(ccc1C)N(=O)=O)S(=O)(=O)[O-].O
• Title of publication: Hexaaquamagnesium(II) 2-methyl-5-nitrobenzenesulfonate dihydrate
• Authors of publication: Yong-Rong Xie; Gen-Wu Ge; Xiao-Yong Yuan; Dong-Bei Wan; Rui-Qing Yang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 3
• Pages of publication: m812 - m814
• a: 12.409 ± 0.003 Å
• b: 6.7734 ± 0.0016 Å
• c: 15.289 ± 0.004 Å
• α: 90°
• β: 94.895 ± 0.003°
• γ: 90°
• Cell volume: 1280.4 ± 0.5 ų
• Cell temperature: 292 ± 2 K
• Ambient diffraction temperature: 292 ± 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: 0.0431
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes