Information card for entry 7208169

Structure parameters

• Common name: Nitrofurantoin:citric acid cocrystal
• Chemical name: Nitrofurantoin:citric acid cocrystal
• Formula: C14 H14 N4 O12
• Calculated formula: C14 H14 N4 O12
• SMILES: C1C(=O)NC(=O)N1/N=C/c1ccc(N(=O)=O)o1.C(=O)(CC(CC(=O)O)(C(=O)O)O)O
• Title of publication: Pharmaceutical cocrystals of nitrofurantoin: screening, characterization and crystal structure analysis
• Authors of publication: Alhalaweh, Amjad; George, Sumod; Basavoju, Srinivas; Childs, Scott L.; Rizvi, Syed A. A.; Velaga, Sitaram P.
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 15
• Pages of publication: 5078
• a: 13.444 ± 0.001 Å
• b: 11.48 ± 0.001 Å
• c: 12.434 ± 0.001 Å
• α: 90°
• β: 113.736 ± 0.001°
• γ: 90°
• Cell volume: 1756.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0936
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No