Information card for entry 2230767

Structure parameters

• Chemical name: Poly[di-μ~2~-aqua-μ~2~-(5-methylpyrazine-2-carboxylato)- (5-methylpyrazine-2-carboxylato)-μ~3~-nitrato-trilithium]
• Formula: C12 H14 Li3 N5 O9
• Calculated formula: C12 H14 Li3 N5 O9
• SMILES: [Li]1234[O]5C(=[O][Li]6[OH2][Li]7(OC(=O)c8[n]7cc(nc8)C)[O](N(=O)=O)[Li]75([O]4C(=[O][Li]([OH2][Li]4(OC(=O)c5[n]4cc(nc5)C)[O]2N(=O)=O)[OH2]3)c2[n]7cc(nc2)C)[OH2]6)c2[n]1cc(nc2)C
• Title of publication: Poly[di-μ~2~-aqua-μ~2~-(5-methylpyrazine-2-carboxylato)-(5-methylpyrazine-2-carboxylato)-μ~3~-nitrato-trilithium]
• Authors of publication: Starosta, Wojciech; Leciejewicz, Janusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 7
• Pages of publication: m1000 - m1001
• a: 13.0222 ± 0.0001 Å
• b: 7.2288 ± 0.0001 Å
• c: 18.5819 ± 0.0002 Å
• α: 90°
• β: 100.76 ± 0.001°
• γ: 90°
• Cell volume: 1718.45 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0447
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1183
• Weighted residual factors for all reflections included in the refinement: 0.1217
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes