Information card for entry 4506799

Structure parameters

• Common name: 1:1 Cocrystal of nitrofurantoin and 4-aminobenzoic acid
• Chemical name: 1:1 Cocrystal of nitrofurantoin and 4-aminobenzoic acid
• Formula: C15 H13 N5 O7
• Calculated formula: C15 H13 N5 O7
• SMILES: o1c(/C=N/N2CC(=O)NC2=O)ccc1N(=O)=O.O=C(c1ccc(N)cc1)O
• Title of publication: Co-Crystals and Co-Crystal Hydrates of the Antibiotic Nitrofurantoin: Structural Studies and Physicochemical Properties
• Authors of publication: Vangala, Venu R.; Chow, Pui Shan; Tan, Reginald B. H.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 5925
• a: 6.7539 ± 0.0014 Å
• b: 7.4546 ± 0.0015 Å
• c: 16.032 ± 0.003 Å
• α: 92.64 ± 0.03°
• β: 91.81 ± 0.03°
• γ: 102.47 ± 0.03°
• Cell volume: 786.6 ± 0.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.145
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No