Information card for entry 2105691

Structure parameters

• Formula: C6 H10 K N O3
• Calculated formula: C6 H10 K N O3
• SMILES: [K+].[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: 8.2804 ± 0.0014 Å
• b: 28.818 ± 0.005 Å
• c: 7.2304 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1725.4 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0663
• Residual factor for significantly intense reflections: 0.0471
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No