Information card for entry 7122926

Structure parameters

• Formula: C5 H5 Li0.68 N2 Na0.32 O5
• Calculated formula: C5 H5 Li0.676 N2 Na0.324 O5
• SMILES: C1(=O)NC=C(C(=O)[O-])C(=O)N1.C1(=O)NC=C(C(=O)[O-])C(=O)N1.[Na+].O.[Li+].O
• Title of publication: A mixed molecular salt of lithium and sodium breaks the Hume-Rothery rules for solid solutions
• Authors of publication: Lestari, Monica; Lusi, Matteo
• Journal of publication: Chemical Communications
• Year of publication: 2019
• a: 3.5356 ± 0.0002 Å
• b: 18.1159 ± 0.0012 Å
• c: 10.4169 ± 0.0007 Å
• α: 90°
• β: 91.693 ± 0.004°
• γ: 90°
• Cell volume: 666.92 ± 0.07 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0987
• Weighted residual factors for significantly intense reflections: 0.2012
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No