Information card for entry 7209108

Structure parameters

• Chemical name: Nitrofurantoin and 2-Picoline(1:1)
• Formula: C14 H13 N5 O5
• Calculated formula: C14 H13 N5 O5
• SMILES: o1c(ccc1N(=O)=O)/C=N/N1CC(=O)NC1=O.c1(ccccn1)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: 7.0324 ± 0.0014 Å
• b: 22.647 ± 0.004 Å
• c: 10.031 ± 0.004 Å
• α: 90°
• β: 112.38 ± 0.02°
• γ: 90°
• Cell volume: 1477.2 ± 0.7 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: 0.0685
• Residual factor for significantly intense reflections: 0.0603
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1595
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No