Information card for entry 4506803

Structure parameters

• Common name: 1:1:1 Cocrystal of nitrofurantoin, melamine and water
• Chemical name: 1:1:1 Cocrystal of nitrofurantoin, melamine and water
• Formula: C11 H14 N10 O6
• Calculated formula: C11 H14 N10 O6
• SMILES: o1c(/C=N/N2CC(=O)NC2=O)ccc1N(=O)=O.n1c(nc(nc1N)N)N.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: 6.8748 ± 0.0014 Å
• b: 10.541 ± 0.002 Å
• c: 11.088 ± 0.002 Å
• α: 75.64 ± 0.03°
• β: 82.27 ± 0.03°
• γ: 84.85 ± 0.03°
• Cell volume: 770 ± 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: 0.0378
• Residual factor for significantly intense reflections: 0.0358
• Weighted residual factors for significantly intense reflections: 0.0897
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No