Information card for entry 7209113

Structure parameters

• Chemical name: 1:1 salt of nitrofurantoin and 4-dimethylaminopyridine
• Formula: C15 H16 N6 O5
• Calculated formula: C15 H16 N6 O5
• SMILES: o1c(ccc1N(=O)=O)/C=N/N1C(=O)N=C([O-])C1.[nH+]1ccc(N(C)C)cc1
• 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: 8.616 ± 0.004 Å
• b: 26.655 ± 0.011 Å
• c: 7.029 ± 0.003 Å
• α: 90°
• β: 100.722 ± 0.009°
• γ: 90°
• Cell volume: 1586.1 ± 1.2 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: 0.1133
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.1785
• Weighted residual factors for all reflections included in the refinement: 0.1857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.247
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No