Information card for entry 4506801

Structure parameters

• Common name: 1:1 cocrystal of nitrofurantoin and urea
• Chemical name: 1:1 cocrystal of nitrofurantoin and urea
• Formula: C9 H10 N6 O6
• Calculated formula: C9 H10 N6 O6
• SMILES: o1c(ccc1N(=O)=O)/C=N/N1C(=O)NC(=O)C1.O=C(N)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: 6.6779 ± 0.0013 Å
• b: 13.648 ± 0.003 Å
• c: 14.003 ± 0.004 Å
• α: 90°
• β: 110.95 ± 0.03°
• γ: 90°
• Cell volume: 1191.9 ± 0.5 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: 0.041
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0958
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No