Information card for entry 4506804

Structure parameters

• Common name: 1:1/2:1 Cocrystal of nitrofurantoin, 4,4'-bipyridyl and water
• Chemical name: 1:0.5:1 Cocrystal of nitrofurantoin, 4,4'-bipyridyl and water
• Formula: C13 H12 N5 O6
• Calculated formula: C13 H12 N5 O6
• 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: 31.804 ± 0.006 Å
• b: 6.7822 ± 0.0014 Å
• c: 13.672 ± 0.003 Å
• α: 90°
• β: 99.86 ± 0.03°
• γ: 90°
• Cell volume: 2905.5 ± 1.1 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0686
• Residual factor for significantly intense reflections: 0.0672
• Weighted residual factors for significantly intense reflections: 0.1533
• Weighted residual factors for all reflections included in the refinement: 0.1544
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No