Information card for entry 2223707

Structure parameters

• Chemical name: Hexaaquamagnesium(II) bis[4-(3-pyridyl)pyrimidine-2-sulfonate] tetrahydrate
• Formula: C18 H32 Mg N6 O16 S2
• Calculated formula: C18 H32 Mg N6 O16 S2
• SMILES: c1(nc(ccn1)c1cnccc1)S(=O)(=O)[O-].[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.c1(nc(ccn1)c1cccnc1)S(=O)(=O)[O-].O.O
• Title of publication: Hexaaquamagnesium(II) bis[4-(3-pyridyl)pyrimidine-2-sulfonate] tetrahydrate
• Authors of publication: Wang, Yan-Ping; Li, Jian; Dong, Hua-Ze
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: m1436
• a: 6.9835 ± 0.0002 Å
• b: 13.36 ± 0.0003 Å
• c: 16.2565 ± 0.0004 Å
• α: 90°
• β: 98.724 ± 0.001°
• γ: 90°
• Cell volume: 1499.18 ± 0.07 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes