Information card for entry 2233708

Structure parameters

• Common name: Beta-alanine lithium sulphate monohydrate
• Chemical name: Poly[μ~3~-β-alanine-aqua-μ~4~-sulfato-dilithium]
• Formula: C3 H9 Li2 N O7 S
• Calculated formula: C3 H9 Li2 N O7 S
• SMILES: [Li]12OS(=O)(=O)[O]3[Li]([OH2])[O]=C(CC[NH3+])[O]4[Li]53[O]=S3(=O)O[Li]67[O]=S(O5)(=O)[O]5[Li]4([OH2])[O]=C(CC[NH3+])O[Li]5OS(=O)(=O)[O]6[Li]([OH2])[O]=C(CC[NH3+])[O]7[Li](OC(=[O]2)CC[NH3+])([O]13)[OH2]
• Title of publication: Poly[μ~3~-β-alanine-aqua-μ~4~-sulfato-dilithium]
• Authors of publication: Sweetlin, M. Daniel; Eapen, Shibu M.; Perumal, S.; Ramalingom, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: m206 - m207
• a: 5.1093 ± 0.0004 Å
• b: 9.2367 ± 0.0008 Å
• c: 9.6769 ± 0.0008 Å
• α: 68.725 ± 0.003°
• β: 82.576 ± 0.003°
• γ: 89.045 ± 0.003°
• Cell volume: 421.77 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0439
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1147
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes