Information card for entry 7209109

Structure parameters

• Common name: Nitrofurantoin-3-picoline(1:1)
• Chemical name: Nitrofurantoin-3-picoline(1:1)
• Formula: C14 H13 N5 O5
• Calculated formula: C14 H13 N5 O5
• SMILES: o1c(N(=O)=O)ccc1/C=N/N1C(=O)NC(=O)C1.n1cc(ccc1)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: 6.1489 ± 0.0012 Å
• b: 7.4328 ± 0.0015 Å
• c: 16.446 ± 0.003 Å
• α: 85.35 ± 0.03°
• β: 85.97 ± 0.03°
• γ: 83.67 ± 0.03°
• Cell volume: 743.2 ± 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: 0.0634
• Residual factor for significantly intense reflections: 0.0607
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1606
• Goodness-of-fit parameter for all reflections included in the refinement: 1.157
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No