Information card for entry 4506800

Structure parameters

• Common name: 1:2 Cocrystal of nitrofurantoin and 4-hydroxybenzamide
• Chemical name: 1:2 Cocrystal of nitrofurantoin and 4-hydroxybenzamide
• Formula: C22 H20 N6 O9
• Calculated formula: C22 H20 N6 O9
• SMILES: c1(ccc(/C=N/N2C(=O)NC(=O)C2)o1)N(=O)=O.C(=O)(c1ccc(cc1)O)N.C(=O)(c1ccc(cc1)O)N
• 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: 6.81 ± 0.002 Å
• b: 15.644 ± 0.005 Å
• c: 21.12 ± 0.007 Å
• α: 90°
• β: 93.26 ± 0.007°
• γ: 90°
• Cell volume: 2246.4 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1498
• Residual factor for significantly intense reflections: 0.1147
• Weighted residual factors for significantly intense reflections: 0.2619
• Weighted residual factors for all reflections included in the refinement: 0.2796
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No