Information card for entry 2226316

Structure parameters

• Chemical name: Hexaaquamagnesium(II) bis{[2-(1-phenyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]acetate}
• Formula: C18 H26 Mg N8 O10 S2
• Calculated formula: C18 H26 Mg N8 O10 S2
• SMILES: C(=O)(CSc1nnnn1c1ccccc1)[O-].[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].C(=O)(CSc1n(c2ccccc2)nnn1)[O-]
• Title of publication: Hexaaquamagnesium(II) bis{[2-(1-phenyl-1<i>H</i>-tetrazol-5-yl)sulfanyl]acetate}
• Authors of publication: Fu, Chun-Hua; Zhou, Xiang; Yu, Qing; Bian, He-Dong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 6
• Pages of publication: m657
• a: 6.838 ± 0.0014 Å
• b: 7.522 ± 0.0015 Å
• c: 13.556 ± 0.003 Å
• α: 92.57 ± 0.03°
• β: 99.14 ± 0.03°
• γ: 100.07 ± 0.03°
• Cell volume: 675.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0645
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1143
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes