Information card for entry 7209114

Structure parameters

• Common name: 1:1:1 cocrystal of nitrofurantoin, 2-pyridone and acetonitrile
• Chemical name: 1:1:1 cocrystal of nitrofurantoin, 2-pyridone and acetonitrile
• Formula: C17 H17 N7 O6
• Calculated formula: C17 H17 N7 O6
• SMILES: N#CC.N(=C\c1ccc(o1)N(=O)=O)/N1C(=O)NC(=O)C1.c1(ccc(cc1)C(=O)N)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: 7.2712 ± 0.0015 Å
• b: 18.918 ± 0.004 Å
• c: 15.451 ± 0.004 Å
• α: 90°
• β: 117.41 ± 0.02°
• γ: 90°
• Cell volume: 1886.8 ± 0.8 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• 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: 0.0402
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No