Information card for entry 2232782

Structure parameters

• Chemical name: Hexaaquamagnesium 5-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]tetrazol-2-ide chloride dihydrate
• Formula: C8 H22 Cl Mg N5 O10
• Calculated formula: C8 H22 Cl Mg N5 O10
• SMILES: [Cl-].[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].[O-]C(=O)CN1C=CC(C=C1)=c1nnnn1.O.O
• Title of publication: Hexaaquamagnesium 5-[1-(carboxylatomethyl)pyridin-1-ium-4-yl]tetrazol-2-ide chloride dihydrate
• Authors of publication: Zhang, Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 12
• Pages of publication: m1856
• a: 8.1627 ± 0.0016 Å
• b: 12.896 ± 0.003 Å
• c: 17.435 ± 0.004 Å
• α: 90°
• β: 96.85 ± 0.03°
• γ: 90°
• Cell volume: 1822.2 ± 0.7 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0797
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.1814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes