Information card for entry 7208170

Structure parameters

• Formula: C24 H22 N4 O11
• Calculated formula: C24 H22 N4 O11
• SMILES: C1C(=O)NC(=O)N1/N=C/c1ccc(N(=O)=O)o1.c1(c(cc(cc1)C=O)OC)O.c1(ccc(cc1OC)C=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: 7.212 ± 0.0006 Å
• b: 27.7094 ± 0.0017 Å
• c: 12.0909 ± 0.0009 Å
• α: 90°
• β: 91.789 ± 0.008°
• γ: 90°
• Cell volume: 2415.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1111
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2177
• Weighted residual factors for all reflections included in the refinement: 0.2326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No