Information card for entry 7205524

Structure parameters

• Common name: 1:1 Cocrystal of nitrofurantoin and 4-hydroxybenzoic acid
• Chemical name: 1:1 Cocrystal of nitrofurantoin and 4-hydroxybenzoic acid
• Formula: C15 H12 N4 O8
• Calculated formula: C15 H12 N4 O8
• SMILES: o1c(ccc1N(=O)=O)/C=N/N1C(=O)NC(=O)C1.Oc1ccc(cc1)C(=O)O
• Title of publication: Characterization, physicochemical and photo-stability of a co-crystal involving an antibiotic drug, nitrofurantoin, and 4-hydroxybenzoic acid
• Authors of publication: Vangala, Venu R.; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 759
• a: 10.298 ± 0.002 Å
• b: 6.4096 ± 0.0013 Å
• c: 24.68 ± 0.007 Å
• α: 90°
• β: 108.08 ± 0.03°
• γ: 90°
• Cell volume: 1548.6 ± 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: 0.0599
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No