Information card for entry 2105695

Structure parameters

• Formula: C8 H12 Cs N O2
• Calculated formula: C8 H12 Cs N O2
• SMILES: [Cs+].[O-]c1nc(ccc1)C.CCO
• 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: 11.6376 ± 0.001 Å
• b: 24.98 ± 0.002 Å
• c: 7.2431 ± 0.0006 Å
• α: 90°
• β: 100.756 ± 0.0011°
• γ: 90°
• Cell volume: 2068.6 ± 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: 0.0387
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0604
• Weighted residual factors for all reflections included in the refinement: 0.064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No