Information card for entry 2231701

Structure parameters

• Common name: hexaaquamagnesium 5-sulfosalicylate dihydrate
• Chemical name: Hexaaquamagnesium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
• Formula: C14 H26 Mg O20 S2
• Calculated formula: C14 H26 Mg O20 S2
• SMILES: c1(cc(S(=O)(=O)[O-])ccc1O)C(=O)O.[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.c1(c(ccc(c1)S(=O)(=O)[O-])O)C(=O)O.O
• Title of publication: Hexaaquamagnesium bis(3-carboxy-4-hydroxybenzenesulfonate) dihydrate
• Authors of publication: Smith, Graham; Wermuth, Urs D.; Williams, Michael L.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 9
• Pages of publication: m1194
• a: 6.8694 ± 0.0004 Å
• b: 6.9069 ± 0.0004 Å
• c: 14.395 ± 0.0008 Å
• α: 77.472 ± 0.005°
• β: 78.12 ± 0.004°
• γ: 70.131 ± 0.005°
• Cell volume: 620.51 ± 0.07 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes