Information card for entry 2105693

Structure parameters

• Formula: C6 H8 Cs N O2
• Calculated formula: C6 H8 Cs N O2
• SMILES: [Cs+].[O-]c1nc(ccc1)C.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: 14.174 ± 0.003 Å
• b: 8.2056 ± 0.0014 Å
• c: 7.0984 ± 0.0012 Å
• α: 90°
• β: 100.605 ± 0.002°
• γ: 90°
• Cell volume: 811.5 ± 0.3 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: 0.0417
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No