Information card for entry 2228336

Structure parameters

• Common name: lithium pyrazine tetracarboxylate pentahydrate
• Chemical name: <i>catena</i>-Poly[[(3,5-dicarboxypyrazine-2,6-dicarboxylato- κ^3^<i>O</i>^2^,<i>N</i>^1^,<i>O</i>^6^)lithium(I)]-μ-aqua- [triaqualithium(I)]-μ-aqua]
• Formula: C8 H12 Li2 N2 O13
• Calculated formula: C8 H12 Li2 N2 O13
• SMILES: c1(C(=O)O2)c(C(=O)O)nc(C(=O)O)c([n]1[Li]21)C(O1)=O.O.O.[Li]([OH2])([OH2])[OH2]
• Title of publication: <i>catena</i>-Poly[[(3,5-dicarboxypyrazine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>^1^,<i>O</i>^6^)lithium(I)]-μ-aqua-[triaqualithium(I)]-μ-aqua]
• Authors of publication: Starosta, Wojciech; Leciejewicz, Janusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: m1561 - m1562
• a: 6.8806 ± 0.0014 Å
• b: 11.767 ± 0.002 Å
• c: 8.8082 ± 0.0018 Å
• α: 90°
• β: 103.59 ± 0.03°
• γ: 90°
• Cell volume: 693.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1274
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes