Information card for entry 2201530

Structure parameters

• Common name: Paracetamol monohydrate
• Chemical name: 4-hydroxyacetanilide hydrate
• Formula: C8 H11 N O3
• Calculated formula: C8 H11 N O3
• SMILES: c1(ccc(O)cc1)NC(=O)C.O
• Title of publication: Paracetamol monohydrate at 150K
• Authors of publication: Andrew Parkin; Simon Parsons; Colin R. Pulham
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1345 - o1347
• a: 4.5039 ± 0.0006 Å
• b: 10.5391 ± 0.0014 Å
• c: 17.048 ± 0.002 Å
• α: 90°
• β: 96.399 ± 0.003°
• γ: 90°
• Cell volume: 804.18 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0808
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1433
• Weighted residual factors for all reflections included in the refinement: 0.1527
• Goodness-of-fit parameter for all reflections included in the refinement: 0.967
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes