Information card for entry 2243685

Structure parameters

• Common name: Hexamethylenetetramine carboacetaminophenborane‒acetaminophen (1/1)
• Chemical name: Hexamethylenetetramine 4-acetamidophenyl 2-boranylacetate‒4-acetamidophenol (1/1)
• Formula: C23 H31 B N6 O5
• Calculated formula: C23 H31 B N6 O5
• SMILES: CC(=O)Nc1ccc(cc1)OC(=O)[BH2][N]12CN3CN(C1)CN(C2)C3.CC(=O)Nc1ccc(O)cc1
• Title of publication: Synthesis and structure of a 1:1 co-crystal of hexamethylenetetramine carboxyborane and acetaminophen
• Authors of publication: Ayudhya, Theppawut; Raymond, Casey; Dingra, Nin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2020
• Journal volume: 76
• Journal issue: 12
• Pages of publication: 1854 - 1858
• a: 20.76 ± 0.004 Å
• b: 9.5527 ± 0.0019 Å
• c: 12.045 ± 0.002 Å
• α: 90°
• β: 91.929 ± 0.004°
• γ: 90°
• Cell volume: 2387.3 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0864
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes