Information card for entry 2016850

Structure parameters

• Chemical name: 4-pyridone
• Formula: C5 H5 N O
• Calculated formula: C5 H5 N O
• SMILES: O=c1cc[nH]cc1
• Title of publication: Two polymorphs of anhydrous 4-pyridone at 100K
• Authors of publication: Tyl, Aleksandra; Nowak, Maria; Kusz, Joachim
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o661 - o664
• a: 11.953 ± 0.002 Å
• b: 11.146 ± 0.002 Å
• c: 13.914 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1853.7 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.111
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes