Information card for entry 2217709

Structure parameters

• Chemical name: Poly[triaquabis(μ~2~-3-carboxypyrazine-2-carboxylato)dilithium(I)]
• Formula: C12 H12 Li2 N4 O11
• Calculated formula: C12 H12 Li2 N4 O11
• SMILES: [Li]1([OH2])([OH2])[n]2cc[n]3[Li]4([OH2])([O]=C(c3c2C(O1)=O)O)OC(=O)c1c([n]4ccn1)C(O)=[O][Li]1([OH2])([OH2])[n]2cc[n]3[Li]4([OH2])([O]=C(c3c2C(O1)=O)O)OC(=O)c1c([n]4ccn1)C(O)=O
• Title of publication: Poly[triaquabis(μ~2~-3-carboxypyrazine-2-carboxylato)dilithium(I)]
• Authors of publication: Tombul, Mustafa; Güven, Kutalmış; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 3
• Pages of publication: m491 - m492
• a: 15.3413 ± 0.0009 Å
• b: 7.9415 ± 0.0004 Å
• c: 14.9097 ± 0.0009 Å
• α: 90°
• β: 117.371 ± 0.004°
• γ: 90°
• Cell volume: 1613.13 ± 0.17 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0872
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1433
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes