Information card for entry 2228754

Structure parameters

• Chemical name: Hexaaquamagnesium dibromide 5-(pyridinium-3-yl)tetrazol-1-ide
• Formula: C12 H22 Br2 Mg N10 O6
• Calculated formula: C12 H22 Br2 Mg N10 O6
• SMILES: c1(c2[n-]nnn2)c[nH+]ccc1.[Br-].[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].c1c(ccc[nH+]1)c1[n-]nnn1.[Br-]
• Title of publication: Hexaaquamagnesium dibromide 5-(pyridinium-3-yl)tetrazol-1-ide
• Authors of publication: Dai, Jing; Chen, Xin-Yuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: m113
• a: 7.3439 ± 0.0015 Å
• b: 8.7786 ± 0.0018 Å
• c: 9.5863 ± 0.0019 Å
• α: 94.04 ± 0.03°
• β: 90.94 ± 0.03°
• γ: 111.75 ± 0.03°
• Cell volume: 572 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes