Information card for entry 2233419

Structure parameters

• Chemical name: Hexaaquamagnesium(II) bis{5-[3-(1<i>H</i>-tetrazol-5-yl)phenyl]tetrazolide} tetrahydrate
• Formula: C16 H30 Mg N16 O10
• Calculated formula: C16 H30 Mg N16 O10
• SMILES: c1([n-]nnn1)c1cccc(c1)c1nnn[nH]1.[OH2][Mg]([OH2])([OH2])([OH2])([OH2])[OH2].O.O.c1(c2cccc(c2)c2nnn[nH]2)[n-]nnn1.O.O
• Title of publication: Hexaaquamagnesium(II) bis{5-[3-(1<i>H</i>-tetrazol-5-yl)phenyl]tetrazolide} tetrahydrate
• Authors of publication: Qiao, Cheng-Fang; Zhou, Chun-Sheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m173
• a: 7.3776 ± 0.0012 Å
• b: 16.038 ± 0.003 Å
• c: 12.1787 ± 0.0019 Å
• α: 90°
• β: 102.199 ± 0.002°
• γ: 90°
• Cell volume: 1408.5 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0523
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1172
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes