Information card for entry 2206869

Structure parameters

• Common name: magnesium pyrazinetetracarboxylate
• Chemical name: Bis[hexaquamagnesium(II)] pyrazine-2,3,5,6-tetracarboxylate tetrahydrate
• Formula: C8 H32 Mg2 N2 O24
• Calculated formula: C8 H32 Mg2 N2 O24
• SMILES: c1(C(=O)[O-])c(C(=O)[O-])nc(c(C(=O)[O-])n1)C(=O)[O-].[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O.[Mg]([OH2])([OH2])([OH2])([OH2])([OH2])[OH2].O.O
• Title of publication: Bis[hexaquamagnesium(II)] pyrazine-2,3,5,6-tetracarboxylate tetrahydrate
• Authors of publication: Gryz Michał; Starosta Wojciech; Leciejewicz Janusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: m1920 - m1922
• a: 6.7467 ± 0.0013 Å
• b: 9.1779 ± 0.0018 Å
• c: 10.731 ± 0.002 Å
• α: 102.95 ± 0.03°
• β: 103.29 ± 0.03°
• γ: 100.02 ± 0.03°
• Cell volume: 612.2 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0583
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.1271
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes