Information card for entry 2012068

Structure parameters

• Chemical name: 4-pyridone 6/5 hydrate
• Formula: C5 H7.4 N O2.2
• Calculated formula: C5 H7.4 N O2.2
• SMILES: [nH]1ccc(=O)cc1.O.O
• Title of publication: A simple compound with an unexpectedly complex structure: 4-pyridone 6/5-hydrate
• Authors of publication: Jones, Peter G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: 880 - 882
• a: 8.6689 ± 0.0008 Å
• b: 17.6441 ± 0.0016 Å
• c: 9.6101 ± 0.0008 Å
• α: 90°
• β: 93.283 ± 0.003°
• γ: 90°
• Cell volume: 1467.5 ± 0.2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes