Information card for entry 7209111

Structure parameters

• Common name: 1:1 nitrofurantoin and 4-picoline
• Chemical name: 1:1 nitrofurantoin and 4-picoline
• Formula: C14 H13 N5 O5
• Calculated formula: C14 H13 N5 O5
• SMILES: o1c(/C=N/N2CC(=O)NC2=O)ccc1N(=O)=O.n1ccc(cc1)C
• 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: 14.84 ± 0.003 Å
• b: 8.0152 ± 0.0016 Å
• c: 12.951 ± 0.003 Å
• α: 90°
• β: 91.12 ± 0.03°
• γ: 90°
• Cell volume: 1540.2 ± 0.6 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: 0.1049
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.1879
• Weighted residual factors for all reflections included in the refinement: 0.2019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No