Information card for entry 2016332

Structure parameters

• Common name: Lithium acetysalicylate hemihydrate
• Chemical name: catena-Poly[[lithium(I)-μ~3~-acetylsalicylato] hemihydrate]
• Formula: C9 H8 Li O4.5
• Calculated formula: C9 H8 Li O4.5
• SMILES: [Li]1(OC(=[O]2)c3ccccc3OC(=O)C)[OH2][Li]23[O](C(=[O]1)c1ccccc1OC(=O)C)[Li]1([O]3C(=[O]2)c3ccccc3OC(=O)C)[OH2][Li]2OC(=[O]1)c1ccccc1OC(=O)C
• Title of publication: Lithium aspirinate hemihydrate
• Authors of publication: Jean-Baptiste Arlin; Fiona Addison; Alan R. Kennedy
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: m563 - m565
• a: 26.262 ± 0.003 Å
• b: 7.1677 ± 0.0007 Å
• c: 10.3351 ± 0.0008 Å
• α: 90°
• β: 108.687 ± 0.003°
• γ: 90°
• Cell volume: 1842.9 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes