Information card for entry 2200233

Structure parameters

• Common name: Lithium orotate monohydrate
• Chemical name: lithium 1,2,3,6-tetrahydro-2,6-dioxo-4-pyrimidinecarboxylate monohydrate
• Formula: C5 H5 Li N2 O5
• Calculated formula: C5 H5 Li N2 O5
• SMILES: C(=O)([O-])C1=CC(=O)NC(=O)N1.[Li+].O
• Title of publication: Lithium orotate monohydrate
• Authors of publication: Lutz, Martin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: m103 - m105
• a: 4.9745 ± 0.0002 Å
• b: 5.3035 ± 0.0002 Å
• c: 6.7548 ± 0.0002 Å
• α: 89.733 ± 0.002°
• β: 102.717 ± 0.002°
• γ: 99.6012 ± 0.0013°
• Cell volume: 171.305 ± 0.011 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for all reflections included in the refinement: 0.0789
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes