Information card for entry 2235897

Structure parameters

• Chemical name: Bis(μ~3~-pyrimidine-4-carboxylato)bis(μ~2~-pyrimidine-4- carboxylato)tetrakis(aqualithium)
• Formula: C20 H20 Li4 N8 O12
• Calculated formula: C20 H20 Li4 N8 O12
• SMILES: [Li]123([OH2])[n]4c(ccnc4)C(=[O]4)[O]1[Li]([OH2])([O]2C(=O)c1[n]3cncc1)[O]=C(c1ccnc[n]12)[O]1[Li]4([OH2])[O]3[Li]12([OH2])[n]1cnccc1C3(=O)
• Title of publication: Bis(μ~3~-pyrimidine-4-carboxylato)bis(μ~2~-pyrimidine-4-carboxylato)tetrakis(aqualithium)
• Authors of publication: Starosta, Wojciech; Leciejewicz, Janusz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 8
• Pages of publication: m1065 - m1066
• a: 7.275 ± 0.0015 Å
• b: 7.9108 ± 0.0016 Å
• c: 12.966 ± 0.003 Å
• α: 77.91 ± 0.03°
• β: 84.59 ± 0.03°
• γ: 67.23 ± 0.03°
• Cell volume: 672.7 ± 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: 0.092
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.131
• Weighted residual factors for all reflections included in the refinement: 0.1644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes