Information card for entry 2105690

Structure parameters

• Formula: C6 H10 N Na O3
• Calculated formula: C6 H10 N Na O3
• SMILES: [Na+].[O-]c1nc(ccc1)C.O.O
• Title of publication: Alkali metal complexes of 6-methyl-2-pyridone: simple formulae, but not so simple structures
• Authors of publication: Clegg, William; Tooke, Duncan M.
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 6
• Pages of publication: 603 - 612
• a: 13.8784 ± 0.0015 Å
• b: 8.3444 ± 0.0009 Å
• c: 6.9228 ± 0.0007 Å
• α: 90°
• β: 92.832 ± 0.0013°
• γ: 90°
• Cell volume: 800.73 ± 0.15 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0406
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0912
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No