Information card for entry 4506802

Structure parameters

• Chemical name: 1:1 Cocrystal of nitrofurantoin and phenazine (two half molecules)
• Formula: C20 H14 N6 O5
• Calculated formula: C20 H14 N6 O5
• 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: 8.7234 ± 0.0017 Å
• b: 9.969 ± 0.002 Å
• c: 11.547 ± 0.002 Å
• α: 65.43 ± 0.03°
• β: 86.27 ± 0.03°
• γ: 84.23 ± 0.03°
• Cell volume: 908.3 ± 0.4 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: 0.1024
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.1853
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.218
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No