Information card for entry 7209112

Structure parameters

• Common name: 1:1:1 cocrystal of nitrofurantoin, 2-pyridone and acetonitrile
• Chemical name: 1:1:1 nitrofurantoin, 2-pyridone and acetonitrile
• Formula: C15 H14 N6 O6
• Calculated formula: C15 H14 N6 O6
• SMILES: o1c(N(=O)=O)ccc1/C=N/N1CC(=O)NC1=O.c1c(=O)[nH]ccc1.CC#N
• Title of publication: The solvates and salt of antibiotic agent, nitrofurantoin: structural, thermochemical and desolvation studies
• Authors of publication: Vangala, Venu R.; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 5
• Pages of publication: 878
• a: 8.1736 ± 0.0016 Å
• b: 9.3544 ± 0.0019 Å
• c: 11.894 ± 0.002 Å
• α: 103.46 ± 0.03°
• β: 109.31 ± 0.03°
• γ: 90.14 ± 0.03°
• Cell volume: 831.5 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0622
• Weighted residual factors for significantly intense reflections: 0.1714
• Weighted residual factors for all reflections included in the refinement: 0.1744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No