Information card for entry 2229065

Structure parameters

• Chemical name: Hexaaquamagnesium bis{4-[(5-bromo-2-hydroxybenzylidene)amino]benzenesulfonate} dihydrate
• Formula: C26 H34 Br2 Mg N2 O16 S2
• Calculated formula: C26 H34 Br2 Mg N2 O16 S2
• SMILES: c1c(Br)ccc(c1/C=N/c1ccc(S(=O)(=O)[O-])cc1)O.O.[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].c1(ccc(cc1/C=N/c1ccc(S(=O)(=O)[O-])cc1)Br)O.O
• Title of publication: Hexaaquamagnesium bis{4-[(5-bromo-2-hydroxybenzylidene)amino]benzenesulfonate} dihydrate
• Authors of publication: Tai, Xi-Shi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 2
• Pages of publication: m132
• a: 18.7737 ± 0.0014 Å
• b: 6.2837 ± 0.0005 Å
• c: 15.7591 ± 0.0012 Å
• α: 90°
• β: 108.668 ± 0.001°
• γ: 90°
• Cell volume: 1761.3 ± 0.2 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 7
• 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: 0.0774
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes