Information card for entry 7211134

Structure parameters

• Common name: Acetaminophen hydrobromide monohydrate salt
• Formula: C8 H12 Br N O3
• Calculated formula: C8 H12 Br N O3
• SMILES: [Br-].c1(NC(=[OH+])C)ccc(O)cc1.O
• Title of publication: Synthon preference in O-protonated amide crystals ‒ dominance of short strong hydrogen bonds
• Authors of publication: Perumalla, Sathyanarayana Reddy; Sun, Changquan Calvin
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 44
• Pages of publication: 8941
• a: 5.8473 ± 0.0004 Å
• b: 23.1474 ± 0.0015 Å
• c: 7.2982 ± 0.0005 Å
• α: 90°
• β: 95.948 ± 0.001°
• γ: 90°
• Cell volume: 982.49 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0349
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No